1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid

C24H34N5O8P — CID 150044254

IUPAC1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESNc1ncnc2c1ncn2CC1(OCP(=O)(OCOC(=O)C2CCCC2)OCC2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C24H34N5O8P/c25-19-18-20(27-13-26-19)29(14-28-18)11-24(9-10-24)35-16-38(33,36-12-23(22(31)32)7-3-4-8-23)37-15-34-21(30)17-5-1-2-6-17/h13-14,17H,1-12,15-16H2,(H,31,32)(H2,25,26,27)
InChIKeyDJYANLQPSGKNDM-UHFFFAOYSA-N
MW551.54 g/mol
LogP3.48
Rot. Bonds13

About 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid

1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 150044254) has the molecular formula C24H34N5O8P and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID150044254
Molecular FormulaC24H34N5O8P
Molecular Weight551.54 g/mol
Exact Mass551.21
IUPAC Name1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESNc1ncnc2c1ncn2CC1(OCP(=O)(OCOC(=O)C2CCCC2)OCC2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C24H34N5O8P/c25-19-18-20(27-13-26-19)29(14-28-18)11-24(9-10-24)35-16-38(33,36-12-23(22(31)32)7-3-4-8-23)37-15-34-21(30)17-5-1-2-6-17/h13-14,17H,1-12,15-16H2,(H,31,32)(H2,25,26,27)
InChIKeyDJYANLQPSGKNDM-UHFFFAOYSA-N
XLogP3.48
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclopentanecarboxylate
CID 141131135
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
CID 141131132
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
4-[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
CID 87454751
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate
CID 44512139
[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10302460
[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 173083075
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate
CID 10168953
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 11296203

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid (CID 150044254) is 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid is Nc1ncnc2c1ncn2CC1(OCP(=O)(OCOC(=O)C2CCCC2)OCC2(C(=O)O)CCCC2)CC1.
What is the InChIKey of 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is DJYANLQPSGKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N5O8P/c25-19-18-20(27-13-26-19)29(14-28-18)11-24(9-10-24)35-16-38(33,36-12-23(22(31)32)7-3-4-8-23)37-15-34-21(30)17-5-1-2-6-17/h13-14,17H,1-12,15-16H2,(H,31,32)(H2,25,26,27).
What are the key properties of 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid?
1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 551.54 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 150044254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).