[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate

C20H25N7O12P2S-2 — CID 164835460

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 164835460) has the molecular formula C20H25N7O12P2S-2 and a molecular weight of 649.47 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 164835460
• Molecular Formula: C20H25N7O12P2S-2
• Molecular Weight: 649.47 g/mol
• Exact Mass: 649.08
• IUPAC Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn([C@H]2CC[C@@H](COP([O-])(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)([O-])O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H27N7O12P2S/c1-9-5-26(20(30)25-17(9)28)13-3-2-10(37-13)6-36-41(34,42)39-11-4-14(38-12(11)7-35-40(31,32)33)27-8-22-15-16(27)23-19(21)24-18(15)29/h5,8,10-14H,2-4,6-7H2,1H3,(H,34,42)(H,25,28,30)(H2,31,32,33)(H3,21,23,24,29)/p-2/t10-,11?,12+,13+,14+,41?/m0/s1
• InChIKey: NRLCOVUVNCTNMO-LGMDZYFVSA-L
• XLogP: -2.01
• TPSA: 274.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.47
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate (CID 164835460) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2CC[C@@H](COP([O-])(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)([O-])O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is NRLCOVUVNCTNMO-LGMDZYFVSA-L. The full InChI is InChI=1S/C20H27N7O12P2S/c1-9-5-26(20(30)25-17(9)28)13-3-2-10(37-13)6-36-41(34,42)39-11-4-14(38-12(11)7-35-40(31,32)33)27-8-22-15-16(27)23-19(21)24-18(15)29/h5,8,10-14H,2-4,6-7H2,1H3,(H,34,42)(H,25,28,30)(H2,31,32,33)(H3,21,23,24,29)/p-2/t10-,11?,12+,13+,14+,41?/m0/s1.

What are the key properties of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 649.47 g/mol, XLogP of -2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 164835460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).