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

C16H25N4O4P — CID 137213287

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

9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one (PubChem CID 137213287) has the molecular formula C16H25N4O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
• PubChem CID: 137213287
• Molecular Formula: C16H25N4O4P
• Molecular Weight: 368.37 g/mol
• Exact Mass: 368.16
• IUPAC Name: 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
• SMILES: C=P(C)(C)CCC1OC(n2c(C)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H25N4O4P/c1-8-17-14-11(15(23)18-8)19-9(2)20(14)16-13(22)12(21)10(24-16)6-7-25(3,4)5/h10,12-13,16,21-22H,3,6-7H2,1-2,4-5H3,(H,17,18,23)/t10?,12-,13-,16?/m1/s1
• InChIKey: HRYHFNXYNVVWSG-WXURJZIFSA-N
• XLogP: 0.45
• TPSA: 113.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.37
LogP ≤ 5	0.45
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-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one?

The IUPAC name of 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one (CID 137213287) is 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one.

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

The canonical SMILES for 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one is C=P(C)(C)CCC1OC(n2c(C)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is HRYHFNXYNVVWSG-WXURJZIFSA-N. The full InChI is InChI=1S/C16H25N4O4P/c1-8-17-14-11(15(23)18-8)19-9(2)20(14)16-13(22)12(21)10(24-16)6-7-25(3,4)5/h10,12-13,16,21-22H,3,6-7H2,1-2,4-5H3,(H,17,18,23)/t10?,12-,13-,16?/m1/s1.

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

9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one has a molecular weight of 368.37 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one is sourced from PubChem (CID 137213287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).