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

C18H30N5O4P — CID 136509473

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

2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136509473) has the molecular formula C18H30N5O4P and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136509473
• Molecular Formula: C18H30N5O4P
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.20
• IUPAC Name: 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: C=P(C)(C)CCC1O[C@@H](n2cnc3c(=O)[nH]c(NCCCC)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H30N5O4P/c1-5-6-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(27-17)7-9-28(2,3)4/h10-11,13-14,17,24-25H,2,5-9H2,1,3-4H3,(H2,19,21,22,26)/t11?,13-,14-,17-/m1/s1
• InChIKey: DGLHXJVNJRWHBZ-LZLKQYFISA-N
• XLogP: 1.05
• TPSA: 125.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 136509473) is 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

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

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

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

The InChIKey is DGLHXJVNJRWHBZ-LZLKQYFISA-N. The full InChI is InChI=1S/C18H30N5O4P/c1-5-6-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(27-17)7-9-28(2,3)4/h10-11,13-14,17,24-25H,2,5-9H2,1,3-4H3,(H2,19,21,22,26)/t11?,13-,14-,17-/m1/s1.

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

2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 411.44 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136509473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).