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

C41H39F2N14O10P2+ — CID 130244705

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)OCCC#N)OCCC#N
InChIInChI=1S/C41H38F2N14O10P2/c1-46-18-26-33(29(43)41(64-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)67-69(61,63-17-9-15-45)53-19-27-32(66-68(60)62-16-8-14-44)28(42)40(65-27)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-10-4-2-5-11-24/h2-7,10-13,20-23,26-29,32-33,40-41H,1,8-9,16-19H2,(H2-,47,48,49,50,53,54,55,58,59,61)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,69?/m1/s1
InChIKeyQLKFDGZWOMOBJH-JQSUQMCGSA-O
MW987.79 g/mol
LogP5.33
Rot. Bonds21

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (PubChem CID 130244705) has the molecular formula C41H39F2N14O10P2+ and a molecular weight of 987.79 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-[(methylideneamino)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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
PubChem CID130244705
Molecular FormulaC41H39F2N14O10P2+
Molecular Weight987.79 g/mol
Exact Mass987.24
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
SMILESC=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)OCCC#N)OCCC#N
InChIInChI=1S/C41H38F2N14O10P2/c1-46-18-26-33(29(43)41(64-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)67-69(61,63-17-9-15-45)53-19-27-32(66-68(60)62-16-8-14-44)28(42)40(65-27)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-10-4-2-5-11-24/h2-7,10-13,20-23,26-29,32-33,40-41H,1,8-9,16-19H2,(H2-,47,48,49,50,53,54,55,58,59,61)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,69?/m1/s1
InChIKeyQLKFDGZWOMOBJH-JQSUQMCGSA-O
XLogP5.33
TPSA306.89 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.79
LogP ≤ 55.33
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 [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-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)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium (CID 130244705) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)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-[(methylideneamino)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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is C=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)OCCC#N)OCCC#N.
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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium?
The InChIKey is QLKFDGZWOMOBJH-JQSUQMCGSA-O. The full InChI is InChI=1S/C41H38F2N14O10P2/c1-46-18-26-33(29(43)41(64-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)67-69(61,63-17-9-15-45)53-19-27-32(66-68(60)62-16-8-14-44)28(42)40(65-27)56-22-51-30-34(47-20-49-36(30)56)54-38(58)24-10-4-2-5-11-24/h2-7,10-13,20-23,26-29,32-33,40-41H,1,8-9,16-19H2,(H2-,47,48,49,50,53,54,55,58,59,61)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,69?/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-[(methylideneamino)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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium has a molecular weight of 987.79 g/mol, XLogP of 5.33, 21 rotatable bonds, 3 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-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium is sourced from PubChem (CID 130244705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).