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

C22H35N6O8P — CID 10302460

IUPAC[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3c(N)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H35N6O8P/c1-20(2,3)17(29)32-11-35-37(31,36-12-33-18(30)21(4,5)6)13-34-22(7-8-22)9-28-10-25-14-15(23)26-19(24)27-16(14)28/h10H,7-9,11-13H2,1-6H3,(H4,23,24,26,27)
InChIKeyKRADONRDLULHMV-UHFFFAOYSA-N
MW542.53 g/mol
LogP2.82
Rot. Bonds11

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

[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10302460) has the molecular formula C22H35N6O8P and a molecular weight of 542.53 g/mol. Its IUPAC name is [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID10302460
Molecular FormulaC22H35N6O8P
Molecular Weight542.53 g/mol
Exact Mass542.23
IUPAC Name[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3c(N)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H35N6O8P/c1-20(2,3)17(29)32-11-35-37(31,36-12-33-18(30)21(4,5)6)13-34-22(7-8-22)9-28-10-25-14-15(23)26-19(24)27-16(14)28/h10H,7-9,11-13H2,1-6H3,(H4,23,24,26,27)
InChIKeyKRADONRDLULHMV-UHFFFAOYSA-N
XLogP2.82
TPSA193.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 10302460) is [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3c(N)nc(N)nc32)CC1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KRADONRDLULHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N6O8P/c1-20(2,3)17(29)32-11-35-37(31,36-12-33-18(30)21(4,5)6)13-34-22(7-8-22)9-28-10-25-14-15(23)26-19(24)27-16(14)28/h10H,7-9,11-13H2,1-6H3,(H4,23,24,26,27).
What are the key properties of [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 542.53 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10302460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).