[(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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium

C41H39F2N14O8P2S2+ — CID 130244691

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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium
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]1O[P+](=S)OCCC#N)OCCC#N
InChIInChI=1S/C41H38F2N14O8P2S2/c1-46-18-26-33(29(43)41(62-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)65-67(69,61-17-9-15-45)53-19-27-32(64-66(68)60-16-8-14-44)28(42)40(63-27)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-,47,48,49,50,53,54,55,58,59,69)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,67?/m1/s1
InChIKeyHHXMPQWRBZVMTP-PAFVVGAESA-O
MW1019.93 g/mol
LogP5.56
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium

[(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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium (PubChem CID 130244691) has the molecular formula C41H39F2N14O8P2S2+ and a molecular weight of 1019.93 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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium.

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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium
PubChem CID130244691
Molecular FormulaC41H39F2N14O8P2S2+
Molecular Weight1019.93 g/mol
Exact Mass1019.20
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium
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]1O[P+](=S)OCCC#N)OCCC#N
InChIInChI=1S/C41H38F2N14O8P2S2/c1-46-18-26-33(29(43)41(62-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)65-67(69,61-17-9-15-45)53-19-27-32(64-66(68)60-16-8-14-44)28(42)40(63-27)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-,47,48,49,50,53,54,55,58,59,69)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,67?/m1/s1
InChIKeyHHXMPQWRBZVMTP-PAFVVGAESA-O
XLogP5.56
TPSA272.75 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.93
LogP ≤ 55.56
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium with MolForge

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Related Compounds

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]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide
CID 130245348
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 130245074
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 142538795
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
CID 139415915
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164736292

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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium?
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium (CID 130244691) 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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium.
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium?
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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium 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]1O[P+](=S)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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium?
The InChIKey is HHXMPQWRBZVMTP-PAFVVGAESA-O. The full InChI is InChI=1S/C41H38F2N14O8P2S2/c1-46-18-26-33(29(43)41(62-26)57-23-52-31-35(48-21-50-37(31)57)55-39(59)25-12-6-3-7-13-25)65-67(69,61-17-9-15-45)53-19-27-32(64-66(68)60-16-8-14-44)28(42)40(63-27)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-,47,48,49,50,53,54,55,58,59,69)/p+1/t26-,27-,28-,29-,32-,33-,40-,41-,67?/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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium?
[(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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium has a molecular weight of 1019.93 g/mol, XLogP of 5.56, 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)phosphinothioyl]amino]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)-sulfanylidenephosphanium is sourced from PubChem (CID 130244691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).