N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C26H33FN7O5P — CID 126594697

IUPACN-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F
InChIInChI=1S/C26H33FN7O5P/c1-16(2)34(17(3)4)40(37-12-8-11-28)39-22-19(13-35)38-26(20(22)27)33-15-31-21-23(29-14-30-24(21)33)32-25(36)18-9-6-5-7-10-18/h5-7,9-10,14-17,19-20,22,26,35H,8,12-13H2,1-4H3,(H,29,30,32,36)/t19-,20+,22?,26-,40?/m1/s1
InChIKeyCPZNXVNGILAINV-YAMLZEGJSA-N
MW573.57 g/mol
LogP3.97
Rot. Bonds12

About N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 126594697) has the molecular formula C26H33FN7O5P and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID126594697
Molecular FormulaC26H33FN7O5P
Molecular Weight573.57 g/mol
Exact Mass573.23
IUPAC NameN-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F
InChIInChI=1S/C26H33FN7O5P/c1-16(2)34(17(3)4)40(37-12-8-11-28)39-22-19(13-35)38-26(20(22)27)33-15-31-21-23(29-14-30-24(21)33)32-25(36)18-9-6-5-7-10-18/h5-7,9-10,14-17,19-20,22,26,35H,8,12-13H2,1-4H3,(H,29,30,32,36)/t19-,20+,22?,26-,40?/m1/s1
InChIKeyCPZNXVNGILAINV-YAMLZEGJSA-N
XLogP3.97
TPSA147.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 126594697) is N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F.
What is the InChIKey of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is CPZNXVNGILAINV-YAMLZEGJSA-N. The full InChI is InChI=1S/C26H33FN7O5P/c1-16(2)34(17(3)4)40(37-12-8-11-28)39-22-19(13-35)38-26(20(22)27)33-15-31-21-23(29-14-30-24(21)33)32-25(36)18-9-6-5-7-10-18/h5-7,9-10,14-17,19-20,22,26,35H,8,12-13H2,1-4H3,(H,29,30,32,36)/t19-,20+,22?,26-,40?/m1/s1.
What are the key properties of N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 573.57 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 126594697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).