9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one

C18H29N4O4P — CID 159498039

About 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one

9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one (PubChem CID 159498039) has the molecular formula C18H29N4O4P and a molecular weight of 396.43 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one
• PubChem CID: 159498039
• Molecular Formula: C18H29N4O4P
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.19
• IUPAC Name: 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one
• SMILES: C=P(C)(C)CC(C)[C@H]1O[C@@H](n2c(CC)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H29N4O4P/c1-7-11-21-12-16(19-10(3)20-17(12)25)22(11)18-14(24)13(23)15(26-18)9(2)8-27(4,5)6/h9,13-15,18,23-24H,4,7-8H2,1-3,5-6H3,(H,19,20,25)/t9?,13-,14+,15+,18+/m0/s1
• InChIKey: OJYYHIDWMLNFMP-SUJYRUOMSA-N
• XLogP: 0.95
• TPSA: 113.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one (CID 159498039) is 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one is C=P(C)(C)CC(C)[C@H]1O[C@@H](n2c(CC)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one?

The InChIKey is OJYYHIDWMLNFMP-SUJYRUOMSA-N. The full InChI is InChI=1S/C18H29N4O4P/c1-7-11-21-12-16(19-10(3)20-17(12)25)22(11)18-14(24)13(23)15(26-18)9(2)8-27(4,5)6/h9,13-15,18,23-24H,4,7-8H2,1-3,5-6H3,(H,19,20,25)/t9?,13-,14+,15+,18+/m0/s1.

What are the key properties of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one?

9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one has a molecular weight of 396.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one is sourced from PubChem (CID 159498039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).