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

C27H34FN8O4P — CID 130244692

IUPACN-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C27H34FN8O4P/c1-17(2)36(18(3)4)41(38-13-9-12-29)40-23-20(14-30-5)39-27(21(23)28)35-16-33-22-24(31-15-32-25(22)35)34-26(37)19-10-7-6-8-11-19/h6-8,10-11,15-18,20-21,23,27H,5,9,13-14H2,1-4H3,(H,31,32,34,37)/t20-,21-,23-,27?,41?/m1/s1
InChIKeyYYLHGIXSVTVXOH-MAMKUBFUSA-N
MW584.59 g/mol
LogP4.68
Rot. Bonds13

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

N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130244692) has the molecular formula C27H34FN8O4P and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID130244692
Molecular FormulaC27H34FN8O4P
Molecular Weight584.59 g/mol
Exact Mass584.24
IUPAC NameN-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C27H34FN8O4P/c1-17(2)36(18(3)4)41(38-13-9-12-29)40-23-20(14-30-5)39-27(21(23)28)35-16-33-22-24(31-15-32-25(22)35)34-26(37)19-10-7-6-8-11-19/h6-8,10-11,15-18,20-21,23,27H,5,9,13-14H2,1-4H3,(H,31,32,34,37)/t20-,21-,23-,27?,41?/m1/s1
InChIKeyYYLHGIXSVTVXOH-MAMKUBFUSA-N
XLogP4.68
TPSA139.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide (CID 130244692) is N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide is C=NC[C@H]1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is YYLHGIXSVTVXOH-MAMKUBFUSA-N. The full InChI is InChI=1S/C27H34FN8O4P/c1-17(2)36(18(3)4)41(38-13-9-12-29)40-23-20(14-30-5)39-27(21(23)28)35-16-33-22-24(31-15-32-25(22)35)34-26(37)19-10-7-6-8-11-19/h6-8,10-11,15-18,20-21,23,27H,5,9,13-14H2,1-4H3,(H,31,32,34,37)/t20-,21-,23-,27?,41?/m1/s1.
What are the key properties of N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 584.59 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-[(methylideneamino)methyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130244692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).