[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate

C17H29N7O12P2 — CID 172874391

About [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate (PubChem CID 172874391) has the molecular formula C17H29N7O12P2 and a molecular weight of 585.40 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate
• PubChem CID: 172874391
• Molecular Formula: C17H29N7O12P2
• Molecular Weight: 585.40 g/mol
• Exact Mass: 585.13
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate
• SMILES: NCCCCCCNC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C17H29N7O12P2/c18-5-3-1-2-4-6-20-17(27)35-12-11(25)9(7-33-38(31,32)36-37(28,29)30)34-15(12)24-8-21-10-13(24)22-16(19)23-14(10)26/h8-9,11-12,15,25H,1-7,18H2,(H,20,27)(H,31,32)(H2,28,29,30)(H3,19,22,23,26)
• InChIKey: YUKRDJLTWJBHRL-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 296.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.40
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate (CID 172874391) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate.

What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate?

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate is NCCCCCCNC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate?

The InChIKey is YUKRDJLTWJBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O12P2/c18-5-3-1-2-4-6-20-17(27)35-12-11(25)9(7-33-38(31,32)36-37(28,29)30)34-15(12)24-8-21-10-13(24)22-16(19)23-14(10)26/h8-9,11-12,15,25H,1-7,18H2,(H,20,27)(H,31,32)(H2,28,29,30)(H3,19,22,23,26).

What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate?

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate has a molecular weight of 585.40 g/mol, XLogP of -1.20, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate is sourced from PubChem (CID 172874391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).