1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H26N7O10PS — CID 137207337

About 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 137207337) has the molecular formula C20H26N7O10PS and a molecular weight of 587.51 g/mol. Its IUPAC name is 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 137207337
• Molecular Formula: C20H26N7O10PS
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.12
• IUPAC Name: 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@@H](O)C(COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)OC3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N7O10PS/c1-8-4-26(20(32)25-17(8)30)13-2-9(29)12(36-13)6-34-38(33,39)37-10-3-14(35-11(10)5-28)27-7-22-15-16(27)23-19(21)24-18(15)31/h4,7,9-14,28-29H,2-3,5-6H2,1H3,(H,33,39)(H,25,30,32)(H3,21,23,24,31)/t9-,10-,11?,12?,13-,14-,38?/m1/s1
• InChIKey: CWGMLOOOXYCWDS-DSDLOEMMSA-N
• XLogP: -1.89
• TPSA: 242.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 137207337) is 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](O)C(COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)OC3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is CWGMLOOOXYCWDS-DSDLOEMMSA-N. The full InChI is InChI=1S/C20H26N7O10PS/c1-8-4-26(20(32)25-17(8)30)13-2-9(29)12(36-13)6-34-38(33,39)37-10-3-14(35-11(10)5-28)27-7-22-15-16(27)23-19(21)24-18(15)31/h4,7,9-14,28-29H,2-3,5-6H2,1H3,(H,33,39)(H,25,30,32)(H3,21,23,24,31)/t9-,10-,11?,12?,13-,14-,38?/m1/s1.

What are the key properties of 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 587.51 g/mol, XLogP of -1.89, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R)-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 137207337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).