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

C22H25FN5O7P — CID 91434467

IUPACN-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(OCC)C(F)=C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25FN5O7P/c1-3-33-36(32,34-4-2)15(23)10-14-17(29)18(30)22(35-14)28-12-26-16-19(24-11-25-20(16)28)27-21(31)13-8-6-5-7-9-13/h5-12,14,17-18,22,29-30H,3-4H2,1-2H3,(H,24,25,27,31)/t14-,17-,18-,22-/m1/s1
InChIKeyHQTKSZYZSSOGTB-SAJUPQAESA-N
MW521.44 g/mol
LogP2.77
Rot. Bonds9

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

N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 91434467) has the molecular formula C22H25FN5O7P and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID91434467
Molecular FormulaC22H25FN5O7P
Molecular Weight521.44 g/mol
Exact Mass521.15
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(OCC)C(F)=C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25FN5O7P/c1-3-33-36(32,34-4-2)15(23)10-14-17(29)18(30)22(35-14)28-12-26-16-19(24-11-25-20(16)28)27-21(31)13-8-6-5-7-9-13/h5-12,14,17-18,22,29-30H,3-4H2,1-2H3,(H,24,25,27,31)/t14-,17-,18-,22-/m1/s1
InChIKeyHQTKSZYZSSOGTB-SAJUPQAESA-N
XLogP2.77
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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-(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,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,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 74948506
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361630

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 91434467) is N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is CCOP(=O)(OCC)C(F)=C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is HQTKSZYZSSOGTB-SAJUPQAESA-N. The full InChI is InChI=1S/C22H25FN5O7P/c1-3-33-36(32,34-4-2)15(23)10-14-17(29)18(30)22(35-14)28-12-26-16-19(24-11-25-20(16)28)27-21(31)13-8-6-5-7-9-13/h5-12,14,17-18,22,29-30H,3-4H2,1-2H3,(H,24,25,27,31)/t14-,17-,18-,22-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 521.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 91434467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).