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

C59H53F2N14O10P2+ — CID 130229633

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-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]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H52F2N14O10P2/c60-45-49(84-86(78)80-30-16-28-62)44(83-57(45)74-36-68-47-51(64-34-66-53(47)74)72-55(76)38-18-6-1-7-19-38)33-71-87(79,81-31-17-29-63)85-50-43(32-70-59(40-22-10-3-11-23-40,41-24-12-4-13-25-41)42-26-14-5-15-27-42)82-58(46(50)61)75-37-69-48-52(65-35-67-54(48)75)73-56(77)39-20-8-2-9-21-39/h1-15,18-27,34-37,43-46,49-50,57-58,70H,16-17,30-33H2,(H2-,64,65,66,67,71,72,73,76,77,79)/p+1/t43-,44-,45-,46-,49-,50-,57-,58-,87?/m1/s1
InChIKeyPLFRYRCRBSVPKO-ZIOCCXSSSA-O
MW1218.10 g/mol
LogP9.21
Rot. Bonds25

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

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (PubChem CID 130229633) has the molecular formula C59H53F2N14O10P2+ and a molecular weight of 1218.10 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
PubChem CID130229633
Molecular FormulaC59H53F2N14O10P2+
Molecular Weight1218.10 g/mol
Exact Mass1217.35
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-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]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H52F2N14O10P2/c60-45-49(84-86(78)80-30-16-28-62)44(83-57(45)74-36-68-47-51(64-34-66-53(47)74)72-55(76)38-18-6-1-7-19-38)33-71-87(79,81-31-17-29-63)85-50-43(32-70-59(40-22-10-3-11-23-40,41-24-12-4-13-25-41)42-26-14-5-15-27-42)82-58(46(50)61)75-37-69-48-52(65-35-67-54(48)75)73-56(77)39-20-8-2-9-21-39/h1-15,18-27,34-37,43-46,49-50,57-58,70H,16-17,30-33H2,(H2-,64,65,66,67,71,72,73,76,77,79)/p+1/t43-,44-,45-,46-,49-,50-,57-,58-,87?/m1/s1
InChIKeyPLFRYRCRBSVPKO-ZIOCCXSSSA-O
XLogP9.21
TPSA306.56 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.10
LogP ≤ 59.21
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (CID 130229633) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-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]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The InChIKey is PLFRYRCRBSVPKO-ZIOCCXSSSA-O. The full InChI is InChI=1S/C59H52F2N14O10P2/c60-45-49(84-86(78)80-30-16-28-62)44(83-57(45)74-36-68-47-51(64-34-66-53(47)74)72-55(76)38-18-6-1-7-19-38)33-71-87(79,81-31-17-29-63)85-50-43(32-70-59(40-22-10-3-11-23-40,41-24-12-4-13-25-41)42-26-14-5-15-27-42)82-58(46(50)61)75-37-69-48-52(65-35-67-54(48)75)73-56(77)39-20-8-2-9-21-39/h1-15,18-27,34-37,43-46,49-50,57-58,70H,16-17,30-33H2,(H2-,64,65,66,67,71,72,73,76,77,79)/p+1/t43-,44-,45-,46-,49-,50-,57-,58-,87?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium has a molecular weight of 1218.10 g/mol, XLogP of 9.21, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(tritylamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is sourced from PubChem (CID 130229633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).