N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C23H24FN6O6PS — CID 121429089

IUPACN-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESC=CCOP(=S)(OCCC#N)O[C@@H]1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F
InChIInChI=1S/C23H24FN6O6PS/c1-2-10-33-37(38,34-11-6-9-25)36-19-16(12-31)35-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16?,17-,19-,23?,37?/m1/s1
InChIKeySKWMZTRAVZVLOD-VUVIYGPCSA-N
MW562.52 g/mol
LogP3.05
Rot. Bonds12

About N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 121429089) has the molecular formula C23H24FN6O6PS and a molecular weight of 562.52 g/mol. Its IUPAC name is N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID121429089
Molecular FormulaC23H24FN6O6PS
Molecular Weight562.52 g/mol
Exact Mass562.12
IUPAC NameN-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESC=CCOP(=S)(OCCC#N)O[C@@H]1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F
InChIInChI=1S/C23H24FN6O6PS/c1-2-10-33-37(38,34-11-6-9-25)36-19-16(12-31)35-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16?,17-,19-,23?,37?/m1/s1
InChIKeySKWMZTRAVZVLOD-VUVIYGPCSA-N
XLogP3.05
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 121429089) is N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is C=CCOP(=S)(OCCC#N)O[C@@H]1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F.
What is the InChIKey of N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is SKWMZTRAVZVLOD-VUVIYGPCSA-N. The full InChI is InChI=1S/C23H24FN6O6PS/c1-2-10-33-37(38,34-11-6-9-25)36-19-16(12-31)35-23(17(19)24)30-14-28-18-20(26-13-27-21(18)30)29-22(32)15-7-4-3-5-8-15/h2-5,7-8,13-14,16-17,19,23,31H,1,6,10-12H2,(H,26,27,29,32)/t16?,17-,19-,23?,37?/m1/s1.
What are the key properties of N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 562.52 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3R,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 121429089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).