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

C16H25N4O3P — CID 136509460

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

9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 136509460) has the molecular formula C16H25N4O3P and a molecular weight of 352.38 g/mol. Its IUPAC name is 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 136509460
• Molecular Formula: C16H25N4O3P
• Molecular Weight: 352.38 g/mol
• Exact Mass: 352.17
• IUPAC Name: 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
• SMILES: C=P(C)(C)CCC1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](C)[C@@H]1O
• InChI: InChI=1S/C16H25N4O3P/c1-9-13(21)11(6-7-24(3,4)5)23-16(9)20-8-17-12-14(20)18-10(2)19-15(12)22/h8-9,11,13,16,21H,3,6-7H2,1-2,4-5H3,(H,18,19,22)/t9-,11?,13+,16-/m1/s1
• InChIKey: GRFYPVVHXPJDSX-FVLGDUCASA-N
• XLogP: 1.42
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.38
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one (CID 136509460) is 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one.

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

The canonical SMILES for 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is C=P(C)(C)CCC1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](C)[C@@H]1O.

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

The InChIKey is GRFYPVVHXPJDSX-FVLGDUCASA-N. The full InChI is InChI=1S/C16H25N4O3P/c1-9-13(21)11(6-7-24(3,4)5)23-16(9)20-8-17-12-14(20)18-10(2)19-15(12)22/h8-9,11,13,16,21H,3,6-7H2,1-2,4-5H3,(H,18,19,22)/t9-,11?,13+,16-/m1/s1.

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

9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 352.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 136509460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).