[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H31ClN5O7P — CID 123364298

IUPAC[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CC/C=C\n1cnc2c(Cl)nc(N)nc21)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H31ClN5O7P/c1-20(2,3)17(28)31-12-33-35(30,34-13-32-18(29)21(4,5)6)10-8-7-9-27-11-24-14-15(22)25-19(23)26-16(14)27/h7,9,11H,8,10,12-13H2,1-6H3,(H2,23,25,26)/b9-7-
InChIKeyZZHLEMZCDICYCA-CLFYSBASSA-N
MW531.93 g/mol
LogP4.24
Rot. Bonds10

About [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 123364298) has the molecular formula C21H31ClN5O7P and a molecular weight of 531.93 g/mol. Its IUPAC name is [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID123364298
Molecular FormulaC21H31ClN5O7P
Molecular Weight531.93 g/mol
Exact Mass531.16
IUPAC Name[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CC/C=C\n1cnc2c(Cl)nc(N)nc21)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H31ClN5O7P/c1-20(2,3)17(28)31-12-33-35(30,34-13-32-18(29)21(4,5)6)10-8-7-9-27-11-24-14-15(22)25-19(23)26-16(14)27/h7,9,11H,8,10,12-13H2,1-6H3,(H2,23,25,26)/b9-7-
InChIKeyZZHLEMZCDICYCA-CLFYSBASSA-N
XLogP4.24
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 123364298) is [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(CC/C=C\n1cnc2c(Cl)nc(N)nc21)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZZHLEMZCDICYCA-CLFYSBASSA-N. The full InChI is InChI=1S/C21H31ClN5O7P/c1-20(2,3)17(28)31-12-33-35(30,34-13-32-18(29)21(4,5)6)10-8-7-9-27-11-24-14-15(22)25-19(23)26-16(14)27/h7,9,11H,8,10,12-13H2,1-6H3,(H2,23,25,26)/b9-7-.
What are the key properties of [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 531.93 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123364298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).