N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

C19H22N5O6P — CID 159314215

IUPACN-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C19H22N5O6P/c1-31(2,28)10-29-19-14(26)13(25)18(30-19)24-9-22-12-15(20-8-21-16(12)24)23-17(27)11-6-4-3-5-7-11/h3-9,13-14,18-19,25-26H,10H2,1-2H3,(H,20,21,23,27)/t13-,14?,18+,19-/m0/s1
InChIKeyUKQFKQVBWGOZKE-FGVBSWQGSA-N
MW447.39 g/mol
LogP1.25
Rot. Bonds6

About N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 159314215) has the molecular formula C19H22N5O6P and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID159314215
Molecular FormulaC19H22N5O6P
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC NameN-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C19H22N5O6P/c1-31(2,28)10-29-19-14(26)13(25)18(30-19)24-9-22-12-15(20-8-21-16(12)24)23-17(27)11-6-4-3-5-7-11/h3-9,13-14,18-19,25-26H,10H2,1-2H3,(H,20,21,23,27)/t13-,14?,18+,19-/m0/s1
InChIKeyUKQFKQVBWGOZKE-FGVBSWQGSA-N
XLogP1.25
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
CID 89211495
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
CID 71036670
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
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-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 159314215) is N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is CP(C)(=O)CO[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is UKQFKQVBWGOZKE-FGVBSWQGSA-N. The full InChI is InChI=1S/C19H22N5O6P/c1-31(2,28)10-29-19-14(26)13(25)18(30-19)24-9-22-12-15(20-8-21-16(12)24)23-17(27)11-6-4-3-5-7-11/h3-9,13-14,18-19,25-26H,10H2,1-2H3,(H,20,21,23,27)/t13-,14?,18+,19-/m0/s1.
What are the key properties of N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 447.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159314215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).