4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid

C22H34N5O8P — CID 87454685

IUPAC4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCCC(C)(C)C(=O)O
InChIInChI=1S/C22H34N5O8P/c1-20(2,3)18(30)32-13-35-36(31,34-9-8-21(4,5)17(28)29)14-33-22(6-7-22)11-27-12-25-15-10-24-19(23)26-16(15)27/h10,12H,6-9,11,13-14H2,1-5H3,(H,28,29)(H2,23,24,26)
InChIKeyGRTDEERMCBXRMX-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.19
Rot. Bonds13

About 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid

4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid (PubChem CID 87454685) has the molecular formula C22H34N5O8P and a molecular weight of 527.52 g/mol. Its IUPAC name is 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
PubChem CID87454685
Molecular FormulaC22H34N5O8P
Molecular Weight527.52 g/mol
Exact Mass527.21
IUPAC Name4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCCC(C)(C)C(=O)O
InChIInChI=1S/C22H34N5O8P/c1-20(2,3)18(30)32-13-35-36(31,34-9-8-21(4,5)17(28)29)14-33-22(6-7-22)11-27-12-25-15-10-24-19(23)26-16(15)27/h10,12H,6-9,11,13-14H2,1-5H3,(H,28,29)(H2,23,24,26)
InChIKeyGRTDEERMCBXRMX-UHFFFAOYSA-N
XLogP3.19
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid (CID 87454685) is 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid is CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?
The InChIKey is GRTDEERMCBXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N5O8P/c1-20(2,3)18(30)32-13-35-36(31,34-9-8-21(4,5)17(28)29)14-33-22(6-7-22)11-27-12-25-15-10-24-19(23)26-16(15)27/h10,12H,6-9,11,13-14H2,1-5H3,(H,28,29)(H2,23,24,26).
What are the key properties of 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?
4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid has a molecular weight of 527.52 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 87454685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).