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

C18H29N4O4P — CID 137213293

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

9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one (PubChem CID 137213293) has the molecular formula C18H29N4O4P and a molecular weight of 396.43 g/mol. Its IUPAC name is 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one
• PubChem CID: 137213293
• Molecular Formula: C18H29N4O4P
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.19
• IUPAC Name: 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one
• SMILES: C=P(C)(C)CCC1OC(n2c(CCC)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H29N4O4P/c1-6-7-12-21-13-16(19-10(2)20-17(13)25)22(12)18-15(24)14(23)11(26-18)8-9-27(3,4)5/h11,14-15,18,23-24H,3,6-9H2,1-2,4-5H3,(H,19,20,25)/t11?,14-,15-,18?/m1/s1
• InChIKey: DGPDGKIBWFDVAS-VBWZSSIBSA-N
• XLogP: 1.10
• TPSA: 113.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	1.10
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-methyl-8-propyl-1H-purin-6-one?

The IUPAC name of 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one (CID 137213293) is 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-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-methyl-8-propyl-1H-purin-6-one?

The canonical SMILES for 9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one is C=P(C)(C)CCC1OC(n2c(CCC)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-methyl-8-propyl-1H-purin-6-one?

The InChIKey is DGPDGKIBWFDVAS-VBWZSSIBSA-N. The full InChI is InChI=1S/C18H29N4O4P/c1-6-7-12-21-13-16(19-10(2)20-17(13)25)22(12)18-15(24)14(23)11(26-18)8-9-27(3,4)5/h11,14-15,18,23-24H,3,6-9H2,1-2,4-5H3,(H,19,20,25)/t11?,14-,15-,18?/m1/s1.

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

9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one has a molecular weight of 396.43 g/mol, XLogP of 1.10, 6 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-methyl-8-propyl-1H-purin-6-one is sourced from PubChem (CID 137213293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).