[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C26H42N5O8P — CID 11296203

IUPAC[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCCCc1nc(N)nc2c1ncn2CC1(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H42N5O8P/c1-8-9-10-18-19-20(30-23(27)29-18)31(14-28-19)13-26(11-12-26)37-17-40(34,38-15-35-21(32)24(2,3)4)39-16-36-22(33)25(5,6)7/h14H,8-13,15-17H2,1-7H3,(H2,27,29,30)
InChIKeySGMYKMADKRQARU-UHFFFAOYSA-N
MW583.62 g/mol
LogP4.58
Rot. Bonds14

About [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 11296203) has the molecular formula C26H42N5O8P and a molecular weight of 583.62 g/mol. Its IUPAC name is [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID11296203
Molecular FormulaC26H42N5O8P
Molecular Weight583.62 g/mol
Exact Mass583.28
IUPAC Name[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCCCc1nc(N)nc2c1ncn2CC1(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H42N5O8P/c1-8-9-10-18-19-20(30-23(27)29-18)31(14-28-19)13-26(11-12-26)37-17-40(34,38-15-35-21(32)24(2,3)4)39-16-36-22(33)25(5,6)7/h14H,8-13,15-17H2,1-7H3,(H2,27,29,30)
InChIKeySGMYKMADKRQARU-UHFFFAOYSA-N
XLogP4.58
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 11296203) is [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCCCc1nc(N)nc2c1ncn2CC1(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC1.
What is the InChIKey of [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is SGMYKMADKRQARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N5O8P/c1-8-9-10-18-19-20(30-23(27)29-18)31(14-28-19)13-26(11-12-26)37-17-40(34,38-15-35-21(32)24(2,3)4)39-16-36-22(33)25(5,6)7/h14H,8-13,15-17H2,1-7H3,(H2,27,29,30).
What are the key properties of [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 583.62 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11296203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).