5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid

C22H34N5O12P — CID 167572237

About 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid

5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid (PubChem CID 167572237) has the molecular formula C22H34N5O12P and a molecular weight of 591.51 g/mol. Its IUPAC name is 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid.

Molecular Properties

• Compound Name: 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
• PubChem CID: 167572237
• Molecular Formula: C22H34N5O12P
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.19
• IUPAC Name: 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
• SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)CCCC(=O)O
• InChI: InChI=1S/C22H34N5O12P/c1-14(2)38-21(30)33-11-36-40(32,37-12-34-22(31)39-15(3)6-5-7-17(28)29)13-35-16(4)8-27-10-26-18-19(23)24-9-25-20(18)27/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,28,29)(H2,23,24,25)/t15?,16-,40?/m1/s1
• InChIKey: GBCPVAVXDXELHY-YEGPUINLSA-N
• XLogP: 3.27
• TPSA: 222.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid?

The IUPAC name of 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid (CID 167572237) is 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid.

What is the SMILES notation for 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid?

The canonical SMILES for 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid is CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)CCCC(=O)O.

What is the InChIKey of 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid?

The InChIKey is GBCPVAVXDXELHY-YEGPUINLSA-N. The full InChI is InChI=1S/C22H34N5O12P/c1-14(2)38-21(30)33-11-36-40(32,37-12-34-22(31)39-15(3)6-5-7-17(28)29)13-35-16(4)8-27-10-26-18-19(23)24-9-25-20(18)27/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,28,29)(H2,23,24,25)/t15?,16-,40?/m1/s1.

What are the key properties of 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid?

5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid has a molecular weight of 591.51 g/mol, XLogP of 3.27, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid is sourced from PubChem (CID 167572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).