[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium

C40H39F2N14O10P2+ — CID 130230216

IUPAC[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
SMILESN#CCCO[P+](=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CNP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN
InChIInChI=1S/C40H38F2N14O10P2/c41-27-31(65-67(59)61-15-7-13-43)26(64-39(27)55-21-50-29-33(46-19-48-35(29)55)53-37(57)23-9-3-1-4-10-23)18-52-68(60,62-16-8-14-44)66-32-25(17-45)63-40(28(32)42)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18,45H2,(H2-,46,47,48,49,52,53,54,57,58,60)/p+1/t25-,26-,27-,28-,31-,32-,39-,40-,68?/m1/s1
InChIKeyGLUCWJLZMBKQPV-MLEUZOSBSA-O
MW975.78 g/mol
LogP4.59
Rot. Bonds20

About [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium

[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (PubChem CID 130230216) has the molecular formula C40H39F2N14O10P2+ and a molecular weight of 975.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
PubChem CID130230216
Molecular FormulaC40H39F2N14O10P2+
Molecular Weight975.78 g/mol
Exact Mass975.24
IUPAC Name[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
SMILESN#CCCO[P+](=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CNP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN
InChIInChI=1S/C40H38F2N14O10P2/c41-27-31(65-67(59)61-15-7-13-43)26(64-39(27)55-21-50-29-33(46-19-48-35(29)55)53-37(57)23-9-3-1-4-10-23)18-52-68(60,62-16-8-14-44)66-32-25(17-45)63-40(28(32)42)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18,45H2,(H2-,46,47,48,49,52,53,54,57,58,60)/p+1/t25-,26-,27-,28-,31-,32-,39-,40-,68?/m1/s1
InChIKeyGLUCWJLZMBKQPV-MLEUZOSBSA-O
XLogP4.59
TPSA320.55 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.78
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (CID 130230216) is [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is N#CCCO[P+](=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CNP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The InChIKey is GLUCWJLZMBKQPV-MLEUZOSBSA-O. The full InChI is InChI=1S/C40H38F2N14O10P2/c41-27-31(65-67(59)61-15-7-13-43)26(64-39(27)55-21-50-29-33(46-19-48-35(29)55)53-37(57)23-9-3-1-4-10-23)18-52-68(60,62-16-8-14-44)66-32-25(17-45)63-40(28(32)42)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-11-5-2-6-12-24/h1-6,9-12,19-22,25-28,31-32,39-40H,7-8,15-18,45H2,(H2-,46,47,48,49,52,53,54,57,58,60)/p+1/t25-,26-,27-,28-,31-,32-,39-,40-,68?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium has a molecular weight of 975.78 g/mol, XLogP of 4.59, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is sourced from PubChem (CID 130230216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).