N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C31H42N10O13P2 — CID 160892521

About N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 160892521) has the molecular formula C31H42N10O13P2 and a molecular weight of 824.68 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 160892521
• Molecular Formula: C31H42N10O13P2
• Molecular Weight: 824.68 g/mol
• Exact Mass: 824.24
• IUPAC Name: N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(C)(=O)O[C@@H]4C(N)[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2C)c(=O)[nH]1
• InChI: InChI=1S/C31H42N10O13P2/c1-12(2)15(42)7-18-35-24-20(27(44)36-18)33-10-40(24)29-14(5)22-16(51-29)8-49-55(6,46)53-23-17(9-50-56(47,48)54-22)52-30(19(23)32)41-11-34-21-25(41)37-31(39-28(21)45)38-26(43)13(3)4/h10-14,16-17,19,22-23,29-30H,7-9,32H2,1-6H3,(H,47,48)(H,35,36,44)(H2,37,38,39,43,45)/t14?,16-,17-,19?,22-,23+,29-,30-,55?/m1/s1
• InChIKey: UJWIQPJMLTUWKW-IMCUSTAISA-N
• XLogP: 1.11
• TPSA: 309.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.68
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 160892521) is N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(C)(=O)O[C@@H]4C(N)[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2C)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is UJWIQPJMLTUWKW-IMCUSTAISA-N. The full InChI is InChI=1S/C31H42N10O13P2/c1-12(2)15(42)7-18-35-24-20(27(44)36-18)33-10-40(24)29-14(5)22-16(51-29)8-49-55(6,46)53-23-17(9-50-56(47,48)54-22)52-30(19(23)32)41-11-34-21-25(41)37-31(39-28(21)45)38-26(43)13(3)4/h10-14,16-17,19,22-23,29-30H,7-9,32H2,1-6H3,(H,47,48)(H,35,36,44)(H2,37,38,39,43,45)/t14?,16-,17-,19?,22-,23+,29-,30-,55?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 824.68 g/mol, XLogP of 1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,10R,15R,17R)-9-amino-3-hydroxy-12,18-dimethyl-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 160892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).