[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate

C22H26N5O7P — CID 101142303

IUPAC[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
SMILESC=C1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(=[17O])(OCC)OCC
InChIInChI=1S/C22H26N5O7P/c1-5-31-35(29,32-6-2)34-17-14(3)33-22(18(17)30-4)27-13-25-16-19(23-12-24-20(16)27)26-21(28)15-10-8-7-9-11-15/h7-13,17-18,22H,3,5-6H2,1-2,4H3,(H,23,24,26,28)/t17-,18-,22-/m1/s1/i29+1
InChIKeyVICMGUNOSABJAK-KTZWEBKDSA-N
MW504.45 g/mol
LogP3.70
Rot. Bonds10

About [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate

[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate (PubChem CID 101142303) has the molecular formula C22H26N5O7P and a molecular weight of 504.45 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
PubChem CID101142303
Molecular FormulaC22H26N5O7P
Molecular Weight504.45 g/mol
Exact Mass504.16
IUPAC Name[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
SMILESC=C1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(=[17O])(OCC)OCC
InChIInChI=1S/C22H26N5O7P/c1-5-31-35(29,32-6-2)34-17-14(3)33-22(18(17)30-4)27-13-25-16-19(23-12-24-20(16)27)26-21(28)15-10-8-7-9-11-15/h7-13,17-18,22H,3,5-6H2,1-2,4H3,(H,23,24,26,28)/t17-,18-,22-/m1/s1/i29+1
InChIKeyVICMGUNOSABJAK-KTZWEBKDSA-N
XLogP3.70
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680411
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate?
The IUPAC name of [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate (CID 101142303) is [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate.
What is the SMILES notation for [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate?
The canonical SMILES for [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate is C=C1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC)[C@@H]1OP(=[17O])(OCC)OCC.
What is the InChIKey of [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate?
The InChIKey is VICMGUNOSABJAK-KTZWEBKDSA-N. The full InChI is InChI=1S/C22H26N5O7P/c1-5-31-35(29,32-6-2)34-17-14(3)33-22(18(17)30-4)27-13-25-16-19(23-12-24-20(16)27)26-21(28)15-10-8-7-9-11-15/h7-13,17-18,22H,3,5-6H2,1-2,4H3,(H,23,24,26,28)/t17-,18-,22-/m1/s1/i29+1.
What are the key properties of [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate?
[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate has a molecular weight of 504.45 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate is sourced from PubChem (CID 101142303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).