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

C13H18N5O7PS — CID 24754123

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

[(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 24754123) has the molecular formula C13H18N5O7PS and a molecular weight of 419.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 24754123
• Molecular Formula: C13H18N5O7PS
• Molecular Weight: 419.36 g/mol
• Exact Mass: 419.07
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C13H18N5O7PS/c1-2-3-27-13-16-10(14)7-11(17-13)18(5-15-7)12-9(20)8(19)6(25-12)4-24-26(21,22)23/h2,5-6,8-9,12,19-20H,1,3-4H2,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
• InChIKey: SAZHRFOATUDLAL-WOUKDFQISA-N
• XLogP: -0.58
• TPSA: 186.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.36
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 24754123) is [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is C=CCSc1nc(N)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-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is SAZHRFOATUDLAL-WOUKDFQISA-N. The full InChI is InChI=1S/C13H18N5O7PS/c1-2-3-27-13-16-10(14)7-11(17-13)18(5-15-7)12-9(20)8(19)6(25-12)4-24-26(21,22)23/h2,5-6,8-9,12,19-20H,1,3-4H2,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 419.36 g/mol, XLogP of -0.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 24754123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).