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

C110H108F2N22O25P3+ — CID 135312970

IUPACbis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O[C@@H]3[C@H](F)[C@@H](COP(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C110H107F2N22O25P3/c1-63(2)99(135)127-107-125-97-89(103(139)129-107)121-61-133(97)105-91(85(111)81(154-105)55-150-161(148-49-21-47-113)156-77-51-83(131-59-119-87-93(115-57-117-95(87)131)123-101(137)65-23-13-9-14-24-65)152-79(77)53-146-109(67-27-17-11-18-28-67,69-31-39-73(142-5)40-32-69)70-33-41-74(143-6)42-34-70)158-160(141)159-92-86(112)82(155-106(92)134-62-122-90-98(134)126-108(130-104(90)140)128-100(136)64(3)4)56-151-162(149-50-22-48-114)157-78-52-84(132-60-120-88-94(116-58-118-96(88)132)124-102(138)66-25-15-10-16-26-66)153-80(78)54-147-110(68-29-19-12-20-30-68,71-35-43-75(144-7)44-36-71)72-37-45-76(145-8)46-38-72/h9-20,23-46,57-64,77-86,91-92,105-106H,21-22,49-56H2,1-8H3,(H5-,115,116,117,118,123,124,125,126,127,128,129,130,135,136,137,138,139,140)/p+1/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,91+,92+,105+,106+,161?,162?/m0/s1
InChIKeyNENOPJCQNJIYFJ-ZMLYAZFOSA-O
MW2269.12 g/mol
LogP16.27
Rot. Bonds48

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

bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 135312970) has the molecular formula C110H108F2N22O25P3+ and a molecular weight of 2269.12 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID135312970
Molecular FormulaC110H108F2N22O25P3+
Molecular Weight2269.12 g/mol
Exact Mass2267.70
IUPAC Namebis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O[C@@H]3[C@H](F)[C@@H](COP(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C110H107F2N22O25P3/c1-63(2)99(135)127-107-125-97-89(103(139)129-107)121-61-133(97)105-91(85(111)81(154-105)55-150-161(148-49-21-47-113)156-77-51-83(131-59-119-87-93(115-57-117-95(87)131)123-101(137)65-23-13-9-14-24-65)152-79(77)53-146-109(67-27-17-11-18-28-67,69-31-39-73(142-5)40-32-69)70-33-41-74(143-6)42-34-70)158-160(141)159-92-86(112)82(155-106(92)134-62-122-90-98(134)126-108(130-104(90)140)128-100(136)64(3)4)56-151-162(149-50-22-48-114)157-78-52-84(132-60-120-88-94(116-58-118-96(88)132)124-102(138)66-25-15-10-16-26-66)153-80(78)54-147-110(68-29-19-12-20-30-68,71-35-43-75(144-7)44-36-71)72-37-45-76(145-8)46-38-72/h9-20,23-46,57-64,77-86,91-92,105-106H,21-22,49-56H2,1-8H3,(H5-,115,116,117,118,123,124,125,126,127,128,129,130,135,136,137,138,139,140)/p+1/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,91+,92+,105+,106+,161?,162?/m0/s1
InChIKeyNENOPJCQNJIYFJ-ZMLYAZFOSA-O
XLogP16.27
TPSA561.53 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds48
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.12
LogP ≤ 516.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

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[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]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[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (CID 135312970) is bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]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[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[P+](=O)O[C@@H]3[C@H](F)[C@@H](COP(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is NENOPJCQNJIYFJ-ZMLYAZFOSA-O. The full InChI is InChI=1S/C110H107F2N22O25P3/c1-63(2)99(135)127-107-125-97-89(103(139)129-107)121-61-133(97)105-91(85(111)81(154-105)55-150-161(148-49-21-47-113)156-77-51-83(131-59-119-87-93(115-57-117-95(87)131)123-101(137)65-23-13-9-14-24-65)152-79(77)53-146-109(67-27-17-11-18-28-67,69-31-39-73(142-5)40-32-69)70-33-41-74(143-6)42-34-70)158-160(141)159-92-86(112)82(155-106(92)134-62-122-90-98(134)126-108(130-104(90)140)128-100(136)64(3)4)56-151-162(149-50-22-48-114)157-78-52-84(132-60-120-88-94(116-58-118-96(88)132)124-102(138)66-25-15-10-16-26-66)153-80(78)54-147-110(68-29-19-12-20-30-68,71-35-43-75(144-7)44-36-71)72-37-45-76(145-8)46-38-72/h9-20,23-46,57-64,77-86,91-92,105-106H,21-22,49-56H2,1-8H3,(H5-,115,116,117,118,123,124,125,126,127,128,129,130,135,136,137,138,139,140)/p+1/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,91+,92+,105+,106+,161?,162?/m0/s1.
What are the key properties of bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium?
bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 2269.12 g/mol, XLogP of 16.27, 48 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4R,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 135312970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).