N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide

C40H41FN14O10P2 — CID 130244864

IUPACN-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NP(=O)(OCCC#N)OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C40H41FN14O10P2/c41-28-17-27(64-40(28)55-24-50-33-35(46-22-48-37(33)55)52-39(57)26-11-5-2-6-12-26)19-63-67(59,61-16-8-14-43)53-29-18-31(65-30(29)20-62-66(44,58)60-15-7-13-42)54-23-49-32-34(45-21-47-36(32)54)51-38(56)25-9-3-1-4-10-25/h1-6,9-12,21-24,27-31,40H,7-8,15-20H2,(H2,44,58)(H,53,59)(H,45,47,51,56)(H,46,48,52,57)/t27-,28+,29-,30+,31+,40+,66?,67?/m0/s1
InChIKeyKTLYOVJEFZDRKA-TZSNUFEVSA-N
MW958.80 g/mol
LogP5.11
Rot. Bonds20

About N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130244864) has the molecular formula C40H41FN14O10P2 and a molecular weight of 958.80 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID130244864
Molecular FormulaC40H41FN14O10P2
Molecular Weight958.80 g/mol
Exact Mass958.26
IUPAC NameN-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NP(=O)(OCCC#N)OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C40H41FN14O10P2/c41-28-17-27(64-40(28)55-24-50-33-35(46-22-48-37(33)55)52-39(57)26-11-5-2-6-12-26)19-63-67(59,61-16-8-14-43)53-29-18-31(65-30(29)20-62-66(44,58)60-15-7-13-42)54-23-49-32-34(45-21-47-36(32)54)51-38(56)25-9-3-1-4-10-25/h1-6,9-12,21-24,27-31,40H,7-8,15-20H2,(H2,44,58)(H,53,59)(H,45,47,51,56)(H,46,48,52,57)/t27-,28+,29-,30+,31+,40+,66?,67?/m0/s1
InChIKeyKTLYOVJEFZDRKA-TZSNUFEVSA-N
XLogP5.11
TPSA320.55 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.80
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide (CID 130244864) is N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide is N#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1NP(=O)(OCCC#N)OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is KTLYOVJEFZDRKA-TZSNUFEVSA-N. The full InChI is InChI=1S/C40H41FN14O10P2/c41-28-17-27(64-40(28)55-24-50-33-35(46-22-48-37(33)55)52-39(57)26-11-5-2-6-12-26)19-63-67(59,61-16-8-14-43)53-29-18-31(65-30(29)20-62-66(44,58)60-15-7-13-42)54-23-49-32-34(45-21-47-36(32)54)51-38(56)25-9-3-1-4-10-25/h1-6,9-12,21-24,27-31,40H,7-8,15-20H2,(H2,44,58)(H,53,59)(H,45,47,51,56)(H,46,48,52,57)/t27-,28+,29-,30+,31+,40+,66?,67?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 958.80 g/mol, XLogP of 5.11, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5S)-5-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-4-[[[(2S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130244864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).