bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium

C112H108F2N22O29P3+ — CID 135312772

IUPACbis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OCC23COC(C(n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)C3OP(=O)(OCCC#N)OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(O[P+](=O)OC3C(F)C(COP(=O)(OCCC#N)OC4C5OCC4(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)OC5n4cnc5c(NC(=O)c6ccccc6)ncnc54)OC3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C112H107F2N22O29P3/c1-63(2)97(137)129-107-127-95-83(101(141)131-107)123-61-135(95)103-85(79(113)77(158-103)51-156-167(144,154-49-21-47-115)164-89-87-105(133-59-121-81-91(117-57-119-93(81)133)125-99(139)65-23-13-9-14-24-65)160-109(89,53-150-87)55-152-111(67-27-17-11-18-28-67,69-31-39-73(146-5)40-32-69)70-33-41-74(147-6)42-34-70)162-166(143)163-86-80(114)78(159-104(86)136-62-124-84-96(136)128-108(132-102(84)142)130-98(138)64(3)4)52-157-168(145,155-50-22-48-116)165-90-88-106(134-60-122-82-92(118-58-120-94(82)134)126-100(140)66-25-15-10-16-26-66)161-110(90,54-151-88)56-153-112(68-29-19-12-20-30-68,71-35-43-75(148-7)44-36-71)72-37-45-76(149-8)46-38-72/h9-20,23-46,57-64,77-80,85-90,103-106H,21-22,49-56H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,137,138,139,140,141,142)/p+1
InChIKeyTZBOTAGYGPXOAC-UHFFFAOYSA-O
MW2357.14 g/mol
LogP14.79
Rot. Bonds48

About bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium

bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 135312772) has the molecular formula C112H108F2N22O29P3+ and a molecular weight of 2357.14 g/mol. Its IUPAC name is bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID135312772
Molecular FormulaC112H108F2N22O29P3+
Molecular Weight2357.14 g/mol
Exact Mass2355.68
IUPAC Namebis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OCC23COC(C(n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)C3OP(=O)(OCCC#N)OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(O[P+](=O)OC3C(F)C(COP(=O)(OCCC#N)OC4C5OCC4(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)OC5n4cnc5c(NC(=O)c6ccccc6)ncnc54)OC3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C112H107F2N22O29P3/c1-63(2)97(137)129-107-127-95-83(101(141)131-107)123-61-135(95)103-85(79(113)77(158-103)51-156-167(144,154-49-21-47-115)164-89-87-105(133-59-121-81-91(117-57-119-93(81)133)125-99(139)65-23-13-9-14-24-65)160-109(89,53-150-87)55-152-111(67-27-17-11-18-28-67,69-31-39-73(146-5)40-32-69)70-33-41-74(147-6)42-34-70)162-166(143)163-86-80(114)78(159-104(86)136-62-124-84-96(136)128-108(132-102(84)142)130-98(138)64(3)4)52-157-168(145,155-50-22-48-116)165-90-88-106(134-60-122-82-92(118-58-120-94(82)134)126-100(140)66-25-15-10-16-26-66)161-110(90,54-151-88)56-153-112(68-29-19-12-20-30-68,71-35-43-75(148-7)44-36-71)72-37-45-76(149-8)46-38-72/h9-20,23-46,57-64,77-80,85-90,103-106H,21-22,49-56H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,137,138,139,140,141,142)/p+1
InChIKeyTZBOTAGYGPXOAC-UHFFFAOYSA-O
XLogP14.79
TPSA614.13 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds48
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002357.14
LogP ≤ 514.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

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 bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (CID 135312772) is bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is COc1ccc(C(OCC23COC(C(n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)C3OP(=O)(OCCC#N)OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(O[P+](=O)OC3C(F)C(COP(=O)(OCCC#N)OC4C5OCC4(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)OC5n4cnc5c(NC(=O)c6ccccc6)ncnc54)OC3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is TZBOTAGYGPXOAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C112H107F2N22O29P3/c1-63(2)97(137)129-107-127-95-83(101(141)131-107)123-61-135(95)103-85(79(113)77(158-103)51-156-167(144,154-49-21-47-115)164-89-87-105(133-59-121-81-91(117-57-119-93(81)133)125-99(139)65-23-13-9-14-24-65)160-109(89,53-150-87)55-152-111(67-27-17-11-18-28-67,69-31-39-73(146-5)40-32-69)70-33-41-74(147-6)42-34-70)162-166(143)163-86-80(114)78(159-104(86)136-62-124-84-96(136)128-108(132-102(84)142)130-98(138)64(3)4)52-157-168(145,155-50-22-48-116)165-90-88-106(134-60-122-82-92(118-58-120-94(82)134)126-100(140)66-25-15-10-16-26-66)161-110(90,54-151-88)56-153-112(68-29-19-12-20-30-68,71-35-43-75(148-7)44-36-71)72-37-45-76(149-8)46-38-72/h9-20,23-46,57-64,77-80,85-90,103-106H,21-22,49-56H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,137,138,139,140,141,142)/p+1.
What are the key properties of bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 2357.14 g/mol, XLogP of 14.79, 48 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-[[[3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 135312772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).