[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid

C20H28N8O10P2S2 — CID 136932691

About [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid

[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid (PubChem CID 136932691) has the molecular formula C20H28N8O10P2S2 and a molecular weight of 666.57 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
• PubChem CID: 136932691
• Molecular Formula: C20H28N8O10P2S2
• Molecular Weight: 666.57 g/mol
• Exact Mass: 666.08
• IUPAC Name: [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
• SMILES: Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)[C@@H](COP(=O)(O)S)O2)c(=O)nc1N
• InChI: InChI=1S/C20H28N8O10P2S2/c1-9-5-27(20(30)24-16(9)21)14-4-11(12(37-14)7-34-39(31,32)41)38-40(33,42)35-6-10-2-3-13(36-10)28-8-23-15-17(28)25-19(22)26-18(15)29/h5,8,10-14H,2-4,6-7H2,1H3,(H,33,42)(H2,21,24,30)(H2,31,32,41)(H3,22,25,26,29)/t10-,11+,12+,13+,14+,40?/m0/s1
• InChIKey: CEFYIDKXKZWIJU-VTQABNSWSA-N
• XLogP: 0.48
• TPSA: 254.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The IUPAC name of [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid (CID 136932691) is [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid.

What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The canonical SMILES for [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid is Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@@H]3CC[C@H](n4cnc5c(=O)[nH]c(N)nc54)O3)[C@@H](COP(=O)(O)S)O2)c(=O)nc1N.

What is the InChIKey of [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The InChIKey is CEFYIDKXKZWIJU-VTQABNSWSA-N. The full InChI is InChI=1S/C20H28N8O10P2S2/c1-9-5-27(20(30)24-16(9)21)14-4-11(12(37-14)7-34-39(31,32)41)38-40(33,42)35-6-10-2-3-13(36-10)28-8-23-15-17(28)25-19(22)26-18(15)29/h5,8,10-14H,2-4,6-7H2,1H3,(H,33,42)(H2,21,24,30)(H2,31,32,41)(H3,22,25,26,29)/t10-,11+,12+,13+,14+,40?/m0/s1.

What are the key properties of [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid has a molecular weight of 666.57 g/mol, XLogP of 0.48, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid is sourced from PubChem (CID 136932691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).