[(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H15N6O8PS — CID 18645682

About [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 18645682) has the molecular formula C10H15N6O8PS and a molecular weight of 410.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 18645682
• Molecular Formula: C10H15N6O8PS
• Molecular Weight: 410.31 g/mol
• Exact Mass: 410.04
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1nc(S(N)=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C10H15N6O8PS/c11-10-14-7-4(8(15-10)26(12)22)13-2-16(7)9-6(18)5(17)3(24-9)1-23-25(19,20)21/h2-3,5-6,9,17-18H,1,12H2,(H2,11,14,15)(H2,19,20,21)/t3-,5-,6-,9-,26?/m1/s1
• InChIKey: OBSSJLMXZVVBGA-MPDCTDBASA-N
• XLogP: -2.88
• TPSA: 229.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.31
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 18645682) is [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc(S(N)=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is OBSSJLMXZVVBGA-MPDCTDBASA-N. The full InChI is InChI=1S/C10H15N6O8PS/c11-10-14-7-4(8(15-10)26(12)22)13-2-16(7)9-6(18)5(17)3(24-9)1-23-25(19,20)21/h2-3,5-6,9,17-18H,1,12H2,(H2,11,14,15)(H2,19,20,21)/t3-,5-,6-,9-,26?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 410.31 g/mol, XLogP of -2.88, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 18645682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).