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

C38H36F2N13O8P — CID 130244605

IUPACN-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)OCCC#N
InChIInChI=1S/C38H36F2N13O8P/c1-42-15-24-30(26(40)38(60-24)53-20-48-28-32(44-18-46-34(28)53)51-36(56)22-11-6-3-7-12-22)61-62(57,58-14-8-13-41)49-16-23-29(54)25(39)37(59-23)52-19-47-27-31(43-17-45-33(27)52)50-35(55)21-9-4-2-5-10-21/h2-7,9-12,17-20,23-26,29-30,37-38,54H,1,8,14-16H2,(H,49,57)(H,43,45,50,55)(H,44,46,51,56)/t23-,24-,25-,26-,29-,30-,37-,38-,62?/m1/s1
InChIKeyZPRNZUNWVHACMG-BKXVTBNSSA-N
MW871.76 g/mol
LogP3.72
Rot. Bonds16

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

N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130244605) has the molecular formula C38H36F2N13O8P and a molecular weight of 871.76 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID130244605
Molecular FormulaC38H36F2N13O8P
Molecular Weight871.76 g/mol
Exact Mass871.25
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)OCCC#N
InChIInChI=1S/C38H36F2N13O8P/c1-42-15-24-30(26(40)38(60-24)53-20-48-28-32(44-18-46-34(28)53)51-36(56)22-11-6-3-7-12-22)61-62(57,58-14-8-13-41)49-16-23-29(54)25(39)37(59-23)52-19-47-27-31(43-17-45-33(27)52)50-35(55)21-9-4-2-5-10-21/h2-7,9-12,17-20,23-26,29-30,37-38,54H,1,8,14-16H2,(H,49,57)(H,43,45,50,55)(H,44,46,51,56)/t23-,24-,25-,26-,29-,30-,37-,38-,62?/m1/s1
InChIKeyZPRNZUNWVHACMG-BKXVTBNSSA-N
XLogP3.72
TPSA267.80 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.76
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 130244605) is N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is C=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)OCCC#N.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ZPRNZUNWVHACMG-BKXVTBNSSA-N. The full InChI is InChI=1S/C38H36F2N13O8P/c1-42-15-24-30(26(40)38(60-24)53-20-48-28-32(44-18-46-34(28)53)51-36(56)22-11-6-3-7-12-22)61-62(57,58-14-8-13-41)49-16-23-29(54)25(39)37(59-23)52-19-47-27-31(43-17-45-33(27)52)50-35(55)21-9-4-2-5-10-21/h2-7,9-12,17-20,23-26,29-30,37-38,54H,1,8,14-16H2,(H,49,57)(H,43,45,50,55)(H,44,46,51,56)/t23-,24-,25-,26-,29-,30-,37-,38-,62?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 871.76 g/mol, XLogP of 3.72, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130244605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).