[[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H27FN6O14P2S — CID 176613022

About [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613022) has the molecular formula C18H27FN6O14P2S and a molecular weight of 664.45 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176613022
• Molecular Formula: C18H27FN6O14P2S
• Molecular Weight: 664.45 g/mol
• Exact Mass: 664.08
• IUPAC Name: [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C=C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1n1nnc2c(N)ncnc21
• InChI: InChI=1S/C18H27FN6O14P2S/c1-2-18(19)13(31)7(36-17(18)25-15-8(23-24-25)14(20)21-5-22-15)4-35-41(34,42)39-40(32,33)38-16-11(30)9(28)10(29)12(37-16)6(27)3-26/h2,5-7,9-13,16-17,26-31H,1,3-4H2,(H,32,33)(H,34,42)(H2,20,21,22)/t6-,7+,9?,10?,11?,12?,13+,16?,17+,18+,41?/m0/s1
• InChIKey: DVBQAVCEWAPAST-LNXBKBJMSA-N
• XLogP: -3.52
• TPSA: 307.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.45
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613022) is [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1n1nnc2c(N)ncnc21.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is DVBQAVCEWAPAST-LNXBKBJMSA-N. The full InChI is InChI=1S/C18H27FN6O14P2S/c1-2-18(19)13(31)7(36-17(18)25-15-8(23-24-25)14(20)21-5-22-15)4-35-41(34,42)39-40(32,33)38-16-11(30)9(28)10(29)12(37-16)6(27)3-26/h2,5-7,9-13,16-17,26-31H,1,3-4H2,(H,32,33)(H,34,42)(H2,20,21,22)/t6-,7+,9?,10?,11?,12?,13+,16?,17+,18+,41?/m0/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 664.45 g/mol, XLogP of -3.52, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).