N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

C40H40F2N14O10P2 — CID 130245269

IUPACN-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1NP(=O)(OCCC#N)OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C40H40F2N14O10P2/c41-27-17-26(65-39(27)55-22-50-31-33(46-20-48-35(31)55)52-37(57)24-9-3-1-4-10-24)18-64-68(60,62-16-8-14-44)54-30-28(19-63-67(45,59)61-15-7-13-43)66-40(29(30)42)56-23-51-32-34(47-21-49-36(32)56)53-38(58)25-11-5-2-6-12-25/h1-6,9-12,20-23,26-30,39-40H,7-8,15-19H2,(H2,45,59)(H,54,60)(H,46,48,52,57)(H,47,49,53,58)/t26-,27+,28+,29+,30+,39+,40+,67?,68?/m0/s1
InChIKeyXZASDVNJTDSPCB-IWDPZAGBSA-N
MW976.79 g/mol
LogP5.06
Rot. Bonds20

About N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130245269) has the molecular formula C40H40F2N14O10P2 and a molecular weight of 976.79 g/mol. Its IUPAC name is N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
PubChem CID130245269
Molecular FormulaC40H40F2N14O10P2
Molecular Weight976.79 g/mol
Exact Mass976.25
IUPAC NameN-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1NP(=O)(OCCC#N)OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C40H40F2N14O10P2/c41-27-17-26(65-39(27)55-22-50-31-33(46-20-48-35(31)55)52-37(57)24-9-3-1-4-10-24)18-64-68(60,62-16-8-14-44)54-30-28(19-63-67(45,59)61-15-7-13-43)66-40(29(30)42)56-23-51-32-34(47-21-49-36(32)56)53-38(58)25-11-5-2-6-12-25/h1-6,9-12,20-23,26-30,39-40H,7-8,15-19H2,(H2,45,59)(H,54,60)(H,46,48,52,57)(H,47,49,53,58)/t26-,27+,28+,29+,30+,39+,40+,67?,68?/m0/s1
InChIKeyXZASDVNJTDSPCB-IWDPZAGBSA-N
XLogP5.06
TPSA320.55 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.79
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 130245269) is N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide is N#CCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[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,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is XZASDVNJTDSPCB-IWDPZAGBSA-N. The full InChI is InChI=1S/C40H40F2N14O10P2/c41-27-17-26(65-39(27)55-22-50-31-33(46-20-48-35(31)55)52-37(57)24-9-3-1-4-10-24)18-64-68(60,62-16-8-14-44)54-30-28(19-63-67(45,59)61-15-7-13-43)66-40(29(30)42)56-23-51-32-34(47-21-49-36(32)56)53-38(58)25-11-5-2-6-12-25/h1-6,9-12,20-23,26-30,39-40H,7-8,15-19H2,(H2,45,59)(H,54,60)(H,46,48,52,57)(H,47,49,53,58)/t26-,27+,28+,29+,30+,39+,40+,67?,68?/m0/s1.
What are the key properties of N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 976.79 g/mol, XLogP of 5.06, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,5S)-5-[[[[(2S,3R,4R,5R)-2-[[amino(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]amino]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).