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

C19H27FN6O14P2S — CID 176612881

About [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612881) has the molecular formula C19H27FN6O14P2S and a molecular weight of 676.47 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612881
• Molecular Formula: C19H27FN6O14P2S
• Molecular Weight: 676.47 g/mol
• Exact Mass: 676.08
• IUPAC Name: [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C=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/C19H27FN6O14P2S/c1-2-3-19(20)14(32)8(37-18(19)26-16-9(24-25-26)15(21)22-6-23-16)5-36-42(35,43)40-41(33,34)39-17-12(31)10(29)11(30)13(38-17)7(28)4-27/h3,6-8,10-14,17-18,27-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,21,22,23)/t7-,8+,10?,11?,12?,13?,14+,17?,18+,19+,42?/m0/s1
• InChIKey: NMWRWPXYJQJSIP-FJCRICSXSA-N
• XLogP: -3.36
• TPSA: 307.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.47
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612881) is [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is NMWRWPXYJQJSIP-FJCRICSXSA-N. The full InChI is InChI=1S/C19H27FN6O14P2S/c1-2-3-19(20)14(32)8(37-18(19)26-16-9(24-25-26)15(21)22-6-23-16)5-36-42(35,43)40-41(33,34)39-17-12(31)10(29)11(30)13(38-17)7(28)4-27/h3,6-8,10-14,17-18,27-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,21,22,23)/t7-,8+,10?,11?,12?,13?,14+,17?,18+,19+,42?/m0/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 676.47 g/mol, XLogP of -3.36, 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-fluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).