1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C24H29N6O10PS — CID 160844365

About 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 160844365) has the molecular formula C24H29N6O10PS and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 160844365
• Molecular Formula: C24H29N6O10PS
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.14
• IUPAC Name: 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC#CCO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H29N6O10PS/c1-2-3-8-36-21-20(15(10-31)39-23(21)29-7-5-17(33)28-24(29)34)40-41(35,42)37-11-16-14(32)9-18(38-16)30-12-27-19-13(25)4-6-26-22(19)30/h4-7,12,14-16,18,20-21,23,31-32H,8-11H2,1H3,(H2,25,26)(H,35,42)(H,28,33,34)/t14?,15-,16-,18-,20?,21+,23-,41?/m1/s1
• InChIKey: OPZPJZDTEHUTOT-ICIVIDNLSA-N
• XLogP: -0.87
• TPSA: 218.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 160844365) is 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC#CCO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is OPZPJZDTEHUTOT-ICIVIDNLSA-N. The full InChI is InChI=1S/C24H29N6O10PS/c1-2-3-8-36-21-20(15(10-31)39-23(21)29-7-5-17(33)28-24(29)34)40-41(35,42)37-11-16-14(32)9-18(38-16)30-12-27-19-13(25)4-6-26-22(19)30/h4-7,12,14-16,18,20-21,23,31-32H,8-11H2,1H3,(H2,25,26)(H,35,42)(H,28,33,34)/t14?,15-,16-,18-,20?,21+,23-,41?/m1/s1.

What are the key properties of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 624.57 g/mol, XLogP of -0.87, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-but-2-ynoxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 160844365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).