N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C25H29FN7O5P — CID 59509683

IUPACN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(C)OCCC#N
InChIInChI=1S/C25H29FN7O5P/c1-3-25-14-33(35-13-10-26)19(20(25)38-39(2)36-12-7-11-27)24(37-25)32-16-30-18-21(28-15-29-22(18)32)31-23(34)17-8-5-4-6-9-17/h4-6,8-9,15-16,19-20,24H,3,7,10,12-14H2,1-2H3,(H,28,29,31,34)/t19-,20+,24-,25+,39?/m1/s1
InChIKeyAYUGEBDLDUGGJK-PIFJGVAFSA-N
MW557.52 g/mol
LogP3.60
Rot. Bonds12

About N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 59509683) has the molecular formula C25H29FN7O5P and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID59509683
Molecular FormulaC25H29FN7O5P
Molecular Weight557.52 g/mol
Exact Mass557.20
IUPAC NameN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(C)OCCC#N
InChIInChI=1S/C25H29FN7O5P/c1-3-25-14-33(35-13-10-26)19(20(25)38-39(2)36-12-7-11-27)24(37-25)32-16-30-18-21(28-15-29-22(18)32)31-23(34)17-8-5-4-6-9-17/h4-6,8-9,15-16,19-20,24H,3,7,10,12-14H2,1-2H3,(H,28,29,31,34)/t19-,20+,24-,25+,39?/m1/s1
InChIKeyAYUGEBDLDUGGJK-PIFJGVAFSA-N
XLogP3.60
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 59509683) is N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is CC[C@@]12CN(OCCF)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(C)OCCC#N.
What is the InChIKey of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is AYUGEBDLDUGGJK-PIFJGVAFSA-N. The full InChI is InChI=1S/C25H29FN7O5P/c1-3-25-14-33(35-13-10-26)19(20(25)38-39(2)36-12-7-11-27)24(37-25)32-16-30-18-21(28-15-29-22(18)32)31-23(34)17-8-5-4-6-9-17/h4-6,8-9,15-16,19-20,24H,3,7,10,12-14H2,1-2H3,(H,28,29,31,34)/t19-,20+,24-,25+,39?/m1/s1.
What are the key properties of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 557.52 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 59509683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).