[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate

C19H21N5O6P- — CID 140680411

IUPAC[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
SMILESCOC1C[C@@H](COP(C)(=O)[O-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C19H22N5O6P/c1-28-14-8-13(9-29-31(2,26)27)30-19(14)24-11-22-15-16(20-10-21-17(15)24)23-18(25)12-6-4-3-5-7-12/h3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,26,27)(H,20,21,23,25)/p-1/t13-,14?,19+/m0/s1
InChIKeyWIOZIGGUNCXUTI-FCKRREBMSA-M
MW446.38 g/mol
LogP1.58
Rot. Bonds7

About [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate

[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate (PubChem CID 140680411) has the molecular formula C19H21N5O6P- and a molecular weight of 446.38 g/mol. Its IUPAC name is [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
PubChem CID140680411
Molecular FormulaC19H21N5O6P-
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
SMILESCOC1C[C@@H](COP(C)(=O)[O-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C19H22N5O6P/c1-28-14-8-13(9-29-31(2,26)27)30-19(14)24-11-22-15-16(20-10-21-17(15)24)23-18(25)12-6-4-3-5-7-12/h3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,26,27)(H,20,21,23,25)/p-1/t13-,14?,19+/m0/s1
InChIKeyWIOZIGGUNCXUTI-FCKRREBMSA-M
XLogP1.58
TPSA140.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
CID 101142303
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 20747754

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate?
The IUPAC name of [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate (CID 140680411) is [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate.
What is the SMILES notation for [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate?
The canonical SMILES for [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate is COC1C[C@@H](COP(C)(=O)[O-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate?
The InChIKey is WIOZIGGUNCXUTI-FCKRREBMSA-M. The full InChI is InChI=1S/C19H22N5O6P/c1-28-14-8-13(9-29-31(2,26)27)30-19(14)24-11-22-15-16(20-10-21-17(15)24)23-18(25)12-6-4-3-5-7-12/h3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,26,27)(H,20,21,23,25)/p-1/t13-,14?,19+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate?
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate has a molecular weight of 446.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate is sourced from PubChem (CID 140680411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).