bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

C110H106F2N28O25P3+ — CID 155034216

IUPACbis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[P+](=O)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP(OCCC#N)O[C@@H]5[C@H](F)[C@@H](COC(c6ccccc6)(c6ccc(OC)cc6)c6ccc(OC)cc6)O[C@H]5n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@H]4n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]3N=[N+]=[N-])[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C110H105F2N28O25P3/c1-61(2)97(141)129-107-127-95-85(101(145)131-107)123-59-139(95)103-87(79(111)75(158-103)51-152-109(65-27-17-11-18-28-65,67-31-39-71(148-5)40-32-67)68-33-41-72(149-6)42-34-68)164-167(154-49-21-47-113)156-53-77-81(133-135-115)89(105(160-77)137-57-121-83-91(117-55-119-93(83)137)125-99(143)63-23-13-9-14-24-63)162-166(147)163-90-82(134-136-116)78(161-106(90)138-58-122-84-92(118-56-120-94(84)138)126-100(144)64-25-15-10-16-26-64)54-157-168(155-50-22-48-114)165-88-80(112)76(159-104(88)140-60-124-86-96(140)128-108(132-102(86)146)130-98(142)62(3)4)52-153-110(66-29-19-12-20-30-66,69-35-43-73(150-7)44-36-69)70-37-45-74(151-8)46-38-70/h9-20,23-46,55-62,75-82,87-90,103-106H,21-22,49-54H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,141,142,143,144,145,146)/p+1/t75-,76-,77-,78-,79-,80-,81-,82-,87-,88-,89-,90-,103-,104-,105-,106-,167?,168?/m1/s1
InChIKeyBRGPIFOKYIXIHP-SHEKBQDTSA-O
MW2351.15 g/mol
LogP16.85
Rot. Bonds50

About bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 155034216) has the molecular formula C110H106F2N28O25P3+ and a molecular weight of 2351.15 g/mol. Its IUPAC name is bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID155034216
Molecular FormulaC110H106F2N28O25P3+
Molecular Weight2351.15 g/mol
Exact Mass2349.71
IUPAC Namebis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[P+](=O)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP(OCCC#N)O[C@@H]5[C@H](F)[C@@H](COC(c6ccccc6)(c6ccc(OC)cc6)c6ccc(OC)cc6)O[C@H]5n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@H]4n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]3N=[N+]=[N-])[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C110H105F2N28O25P3/c1-61(2)97(141)129-107-127-95-85(101(145)131-107)123-59-139(95)103-87(79(111)75(158-103)51-152-109(65-27-17-11-18-28-65,67-31-39-71(148-5)40-32-67)68-33-41-72(149-6)42-34-68)164-167(154-49-21-47-113)156-53-77-81(133-135-115)89(105(160-77)137-57-121-83-91(117-55-119-93(83)137)125-99(143)63-23-13-9-14-24-63)162-166(147)163-90-82(134-136-116)78(161-106(90)138-58-122-84-92(118-56-120-94(84)138)126-100(144)64-25-15-10-16-26-64)54-157-168(155-50-22-48-114)165-88-80(112)76(159-104(88)140-60-124-86-96(140)128-108(132-102(86)146)130-98(142)62(3)4)52-153-110(66-29-19-12-20-30-66,69-35-43-73(150-7)44-36-69)70-37-45-74(151-8)46-38-70/h9-20,23-46,55-62,75-82,87-90,103-106H,21-22,49-54H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,141,142,143,144,145,146)/p+1/t75-,76-,77-,78-,79-,80-,81-,82-,87-,88-,89-,90-,103-,104-,105-,106-,167?,168?/m1/s1
InChIKeyBRGPIFOKYIXIHP-SHEKBQDTSA-O
XLogP16.85
TPSA659.05 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds50
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.15
LogP ≤ 516.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (CID 155034216) is bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[P+](=O)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP(OCCC#N)O[C@@H]5[C@H](F)[C@@H](COC(c6ccccc6)(c6ccc(OC)cc6)c6ccc(OC)cc6)O[C@H]5n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O[C@H]4n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]3N=[N+]=[N-])[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is BRGPIFOKYIXIHP-SHEKBQDTSA-O. The full InChI is InChI=1S/C110H105F2N28O25P3/c1-61(2)97(141)129-107-127-95-85(101(145)131-107)123-59-139(95)103-87(79(111)75(158-103)51-152-109(65-27-17-11-18-28-65,67-31-39-71(148-5)40-32-67)68-33-41-72(149-6)42-34-68)164-167(154-49-21-47-113)156-53-77-81(133-135-115)89(105(160-77)137-57-121-83-91(117-55-119-93(83)137)125-99(143)63-23-13-9-14-24-63)162-166(147)163-90-82(134-136-116)78(161-106(90)138-58-122-84-92(118-56-120-94(84)138)126-100(144)64-25-15-10-16-26-64)54-157-168(155-50-22-48-114)165-88-80(112)76(159-104(88)140-60-124-86-96(140)128-108(132-102(86)146)130-98(142)62(3)4)52-153-110(66-29-19-12-20-30-66,69-35-43-73(150-7)44-36-69)70-37-45-74(151-8)46-38-70/h9-20,23-46,55-62,75-82,87-90,103-106H,21-22,49-54H2,1-8H3,(H5-,117,118,119,120,125,126,127,128,129,130,131,132,141,142,143,144,145,146)/p+1/t75-,76-,77-,78-,79-,80-,81-,82-,87-,88-,89-,90-,103-,104-,105-,106-,167?,168?/m1/s1.
What are the key properties of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?
bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 2351.15 g/mol, XLogP of 16.85, 50 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 155034216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).