[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate

C11H18N5O9P2S+ — CID 137279691

About [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate

[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate (PubChem CID 137279691) has the molecular formula C11H18N5O9P2S+ and a molecular weight of 458.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
• PubChem CID: 137279691
• Molecular Formula: C11H18N5O9P2S+
• Molecular Weight: 458.31 g/mol
• Exact Mass: 458.03
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
• SMILES: Cn1c[n+]([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(O)(O)=S)O2)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C11H17N5O9P2S/c1-15-4-16(9-8(15)10(18)14-11(12)13-9)7-2-5(17)6(24-7)3-23-26(19,20)25-27(21,22)28/h4-7,17H,2-3H2,1H3,(H5-,12,13,14,18,19,20,21,22,28)/p+1/t5-,6+,7+/m0/s1
• InChIKey: TUBHHOFQRKSMOK-RRKCRQDMSA-O
• XLogP: -1.88
• TPSA: 206.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.31
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate (CID 137279691) is [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate is Cn1c[n+]([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(O)(O)=S)O2)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate?

The InChIKey is TUBHHOFQRKSMOK-RRKCRQDMSA-O. The full InChI is InChI=1S/C11H17N5O9P2S/c1-15-4-16(9-8(15)10(18)14-11(12)13-9)7-2-5(17)6(24-7)3-23-26(19,20)25-27(21,22)28/h4-7,17H,2-3H2,1H3,(H5-,12,13,14,18,19,20,21,22,28)/p+1/t5-,6+,7+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate has a molecular weight of 458.31 g/mol, XLogP of -1.88, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate is sourced from PubChem (CID 137279691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).