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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide

C47H53F2N15O8P2S — CID 130245031

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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCCC#N
InChIInChI=1S/C47H53F2N15O8P2S/c1-28(2)64(29(3)4)73(67-20-12-18-50)71-38-33(70-46(34(38)48)62-26-57-36-40(53-24-55-42(36)62)60-44(65)30-14-8-6-9-15-30)23-59-74(75,68-21-13-19-51)72-39-32(22-52-5)69-47(35(39)49)63-27-58-37-41(54-25-56-43(37)63)61-45(66)31-16-10-7-11-17-31/h6-11,14-17,24-29,32-35,38-39,46-47H,5,12-13,20-23H2,1-4H3,(H,59,75)(H,53,55,60,65)(H,54,56,61,66)/t32-,33-,34-,35-,38-,39-,46-,47-,73?,74?/m1/s1
InChIKeyZCTCQDROMTUWTP-WHTNQDBMSA-N
MW1088.05 g/mol
LogP7.13
Rot. Bonds24

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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130245031) has the molecular formula C47H53F2N15O8P2S and a molecular weight of 1088.05 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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
PubChem CID130245031
Molecular FormulaC47H53F2N15O8P2S
Molecular Weight1088.05 g/mol
Exact Mass1087.34
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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCCC#N
InChIInChI=1S/C47H53F2N15O8P2S/c1-28(2)64(29(3)4)73(67-20-12-18-50)71-38-33(70-46(34(38)48)62-26-57-36-40(53-24-55-42(36)62)60-44(65)30-14-8-6-9-15-30)23-59-74(75,68-21-13-19-51)72-39-32(22-52-5)69-47(35(39)49)63-27-58-37-41(54-25-56-43(37)63)61-45(66)31-16-10-7-11-17-31/h6-11,14-17,24-29,32-35,38-39,46-47H,5,12-13,20-23H2,1-4H3,(H,59,75)(H,53,55,60,65)(H,54,56,61,66)/t32-,33-,34-,35-,38-,39-,46-,47-,73?,74?/m1/s1
InChIKeyZCTCQDROMTUWTP-WHTNQDBMSA-N
XLogP7.13
TPSA275.99 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.05
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 130245031) 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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ZCTCQDROMTUWTP-WHTNQDBMSA-N. The full InChI is InChI=1S/C47H53F2N15O8P2S/c1-28(2)64(29(3)4)73(67-20-12-18-50)71-38-33(70-46(34(38)48)62-26-57-36-40(53-24-55-42(36)62)60-44(65)30-14-8-6-9-15-30)23-59-74(75,68-21-13-19-51)72-39-32(22-52-5)69-47(35(39)49)63-27-58-37-41(54-25-56-43(37)63)61-45(66)31-16-10-7-11-17-31/h6-11,14-17,24-29,32-35,38-39,46-47H,5,12-13,20-23H2,1-4H3,(H,59,75)(H,53,55,60,65)(H,54,56,61,66)/t32-,33-,34-,35-,38-,39-,46-,47-,73?,74?/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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1088.05 g/mol, XLogP of 7.13, 24 rotatable bonds, 3 hydrogen bond donors, and 21 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)phosphinothioyl]amino]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).