[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H34N5O8P — CID 5480659

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H34N5O8P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)32-13-35(29,33-11-30-18(27)20(2,3)4)34-12-31-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1
InChIKeyUUBRGVWIANAYQD-CQSZACIVSA-N
MW515.50 g/mol
LogP3.09
Rot. Bonds11

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 5480659) has the molecular formula C21H34N5O8P and a molecular weight of 515.50 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID5480659
Molecular FormulaC21H34N5O8P
Molecular Weight515.50 g/mol
Exact Mass515.21
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H34N5O8P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)32-13-35(29,33-11-30-18(27)20(2,3)4)34-12-31-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1
InChIKeyUUBRGVWIANAYQD-CQSZACIVSA-N
XLogP3.09
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 5480659) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is UUBRGVWIANAYQD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H34N5O8P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)32-13-35(29,33-11-30-18(27)20(2,3)4)34-12-31-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 515.50 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 5480659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).