2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine

C18H29N9O4 — CID 154700551

About 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine

2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine (PubChem CID 154700551) has the molecular formula C18H29N9O4 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine
• PubChem CID: 154700551
• Molecular Formula: C18H29N9O4
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.23
• IUPAC Name: 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine
• SMILES: N/C(=N\CCC[C@H](N)C=O)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H29N9O4/c19-10(7-28)3-1-5-22-18(21)23-6-2-4-11-13(29)14(30)17(31-11)27-9-26-12-15(20)24-8-25-16(12)27/h7-11,13-14,17,29-30H,1-6,19H2,(H2,20,24,25)(H3,21,22,23)/t10-,11+,13+,14+,17+/m0/s1
• InChIKey: GNHXIUDEUOSIEM-YRGUDCOPSA-N
• XLogP: -1.98
• TPSA: 212.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine?

The IUPAC name of 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine (CID 154700551) is 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine?

The canonical SMILES for 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine is N/C(=N\CCC[C@H](N)C=O)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine?

The InChIKey is GNHXIUDEUOSIEM-YRGUDCOPSA-N. The full InChI is InChI=1S/C18H29N9O4/c19-10(7-28)3-1-5-22-18(21)23-6-2-4-11-13(29)14(30)17(31-11)27-9-26-12-15(20)24-8-25-16(12)27/h7-11,13-14,17,29-30H,1-6,19H2,(H2,20,24,25)(H3,21,22,23)/t10-,11+,13+,14+,17+/m0/s1.

What are the key properties of 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine?

2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine has a molecular weight of 435.49 g/mol, XLogP of -1.98, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-amino-5-oxopentyl]-1-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propyl]guanidine is sourced from PubChem (CID 154700551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).