Athanor by arbastro
download
Library

ddTTP

Athanor · official

C10H17N2O13P3 · 466.17 g/mol

IUPAC name: [hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

Also called dideoxythymidine triphosphate, ddNTP

Nucleic acid partsReagents
Open in Athanor
The structure of ddTTP
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Synonyms
dideoxythymidine triphosphate, ddNTP, 2',3'-Dideoxythymidine triphosphate
+ 37 more

Dideoxy-ttp, 2',3'-Dideoxythymidine 5'-triphosphate, IA883WYU21, CHEBI:41846, Thymidine 5'-(tetrahydrogen triphosphate), 3'-deoxy-, 3'-DEOXYTHYMIDINE 5'-TRIPHOSPHATE, DTXSID90209989, 3'-deoxythymidine 5'-(tetrahydrogen triphosphate), RefChem:80050, DTXCID90132480, 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, CHEMBL566812, (free acid), [hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate, D3T, UNII-IA883WYU21, 93939-78-7 (Trilithium salt), 128524-26-5 (Sodium salt), 611-60-9, 2',3'-Dideoxythymidine-5'- triphosphate, ddT-TP, orb65195, SCHEMBL77582, orb638824, 3'-deoxythymidine triphosphate, 2',3'-DIDEOXY TTP, orb1733963, orb1734208, orb1983205, orb2702614, orb2702615, 2',3'-DDTTP, EX-A9031C, URGJWIFLBWJRMF-JGVFFNPUSA-N, BDBM50020676, 2',3'-Dideoxythymidine Triphosphonate, AKOS022179912, DA-72611, PD192649

Molecular formula
C10H17N2O13P3
Empirical formula
C10H17N2O13P3
Molecular weight
466.17 g/mol
Exact mass
465.99435
CAS number
93039-02-6
PubChem CID
65051
Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Isomeric SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
URGJWIFLBWJRMF-JGVFFNPUSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
28
Rings
2
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.6
H-bond donors
5
H-bond acceptors
9 computed here · PubChem 13
Rotatable bonds
8
TPSA (Ų)
223.9 computed here · PubChem 218
Formal charge
0
XLogP3
-5 PubChem
Complexity
821 PubChem
Stereocenters
2 defined, 2 undefinedCIP: C5: R · C8: S · P11: undefined · P15: undefined
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

  • C25.77%
  • H3.68%
  • N6.01%
  • O44.62%
  • P19.93%

Isotope pattern

100%465.99412%466.9973.4%467.999469.002

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
-0.13 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.28 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.22 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 466.17
  • log P ≤ 5 (Crippen): -0.13
  • H-bond donors ≤ 5: 5
  • H-bond acceptors ≤ 10: 9

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: BLD Pharm, Mcule, Biorbyt.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.