dTMP
Athanor · official
C10H15N2O8P · 322.21 g/mol
IUPAC name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Also called thymidine monophosphate, thymidylic acid
Names and identifiers
- IUPAC name
- [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
- Synonyms
- thymidine monophosphate, thymidylic acid, 5'-Thymidylic acid
+ 35 more
Thymidine 5'-monophosphate, 5-Methyl-dUMP, Thymidylate, Thymidine mononucleotide, Thymidine 5'-phosphate, Deoxy TMP, Thymidine-5'-monophosphoric acid, Deoxythymidine 5'-phosphate, Deoxythymidine monophosphate, 5'-TMP, Deoxyribosylthymine monophosphate, Thymidine 5'-phosphoric acid, TMP (nucleotide), Deoxythymidylic acid, thymidine-5'-monophosphate, Thymidine 5'-(dihydrogen phosphate), Thymidine, mono(dihydrogen phosphate) (ester), ribothymidine 5'-monophosphate, CHEBI:17013, Acid, Thymidylic, DTXSID60904171, 43W3021X6C, 2'-deoxy-5-methyluridine 5'-(dihydrogen phosphate), NSC-46713, [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate, Monophosphate, Thymidine, ((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl)methyl dihydrogen phosphate, RefChem:389321, CHEBI:15245, DTXCID901332055, thymidine-5'-phosphate, Thymidine phosphate, 5'-dTMP, Deoxythymydilic acid, Deoxythymidine 5'-monophosphate
- Molecular formula
- C10H15N2O8P
- Empirical formula
- C10H15N2O8P
- Molecular weight
- 322.21 g/mol
- Exact mass
- 322.05660
- CAS number
- 365-07-1
- PubChem CID
- 9700
- Canonical SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
- InChI
- InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
- InChIKey
- GYOZYWVXFNDGLU-XLPZGREQSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 21
- Rings
- 2
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.6
- H-bond donors
- 4
- H-bond acceptors
- 6 computed here · PubChem 8
- Rotatable bonds
- 4
- TPSA (Ų)
- 151.1 computed here · PubChem 146
- Formal charge
- 0
- XLogP3
- -2.8 PubChem
- Complexity
- 529 PubChem
- Stereocenters
- 3 definedCIP: C5: R · C7: S · C9: R
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C37.28%
- H4.69%
- N8.69%
- O39.72%
- P9.61%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -1.4 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.9 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.65 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 322.21
- log P ≤ 5 (Crippen): -1.4
- H-bond donors ≤ 5: 4
- H-bond acceptors ≤ 10: 6
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: Smolecule, Achemtek, Mcule.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · Water) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 13C NMRSpectraBase
- 31P NMRSpectraBase
- 1H-1H NMRHuman Metabolome Database (HMDB)
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive)
- MS-MSHuman Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.