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

C124H118F4N22O29P3+ — CID 135359056

IUPACbis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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(OC(OC(c2ccccc2)c2ccc(OC)cc2)[C@@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OP(=O)(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(=O)(OCCC#N)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@H]4C(OC(c4ccccc4)c4ccc(OC)cc4)OC(c4ccccc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)c2ccccc2)cc1
InChIInChI=1S/C124H117F4N22O29P3/c1-69(2)111(151)143-123-141-109-93(115(155)145-123)137-67-149(109)119-101(87(125)85(168-119)61-166-181(158,164-59-27-57-129)178-99-89(127)117(147-65-135-91-105(131-63-133-107(91)147)139-113(153)79-37-23-13-24-38-79)170-103(99)121(172-95(71-29-15-9-16-30-71)75-41-49-81(160-5)50-42-75)173-96(72-31-17-10-18-32-72)76-43-51-82(161-6)52-44-76)176-180(157)177-102-88(126)86(169-120(102)150-68-138-94-110(150)142-124(146-116(94)156)144-112(152)70(3)4)62-167-182(159,165-60-28-58-130)179-100-90(128)118(148-66-136-92-106(132-64-134-108(92)148)140-114(154)80-39-25-14-26-40-80)171-104(100)122(174-97(73-33-19-11-20-34-73)77-45-53-83(162-7)54-46-77)175-98(74-35-21-12-22-36-74)78-47-55-84(163-8)56-48-78/h9-26,29-56,63-70,85-90,95-104,117-122H,27-28,59-62H2,1-8H3,(H5-,131,132,133,134,139,140,141,142,143,144,145,146,151,152,153,154,155,156)/p+1/t85-,86-,87-,88-,89+,90+,95?,96?,97?,98?,99+,100+,101-,102-,103-,104-,117-,118-,119-,120-,121?,122?,181?,182?/m1/s1
InChIKeyZZMVWLAKAGPKHC-HKSQJQRZSA-O
MW2549.35 g/mol
LogP19.79
Rot. Bonds54

About bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]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,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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 135359056) has the molecular formula C124H118F4N22O29P3+ and a molecular weight of 2549.35 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
PubChem CID135359056
Molecular FormulaC124H118F4N22O29P3+
Molecular Weight2549.35 g/mol
Exact Mass2547.76
IUPAC Namebis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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(OC(OC(c2ccccc2)c2ccc(OC)cc2)[C@@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OP(=O)(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(=O)(OCCC#N)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@H]4C(OC(c4ccccc4)c4ccc(OC)cc4)OC(c4ccccc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)c2ccccc2)cc1
InChIInChI=1S/C124H117F4N22O29P3/c1-69(2)111(151)143-123-141-109-93(115(155)145-123)137-67-149(109)119-101(87(125)85(168-119)61-166-181(158,164-59-27-57-129)178-99-89(127)117(147-65-135-91-105(131-63-133-107(91)147)139-113(153)79-37-23-13-24-38-79)170-103(99)121(172-95(71-29-15-9-16-30-71)75-41-49-81(160-5)50-42-75)173-96(72-31-17-10-18-32-72)76-43-51-82(161-6)52-44-76)176-180(157)177-102-88(126)86(169-120(102)150-68-138-94-110(150)142-124(146-116(94)156)144-112(152)70(3)4)62-167-182(159,165-60-28-58-130)179-100-90(128)118(148-66-136-92-106(132-64-134-108(92)148)140-114(154)80-39-25-14-26-40-80)171-104(100)122(174-97(73-33-19-11-20-34-73)77-45-53-83(162-7)54-46-77)175-98(74-35-21-12-22-36-74)78-47-55-84(163-8)56-48-78/h9-26,29-56,63-70,85-90,95-104,117-122H,27-28,59-62H2,1-8H3,(H5-,131,132,133,134,139,140,141,142,143,144,145,146,151,152,153,154,155,156)/p+1/t85-,86-,87-,88-,89+,90+,95?,96?,97?,98?,99+,100+,101-,102-,103-,104-,117-,118-,119-,120-,121?,122?,181?,182?/m1/s1
InChIKeyZZMVWLAKAGPKHC-HKSQJQRZSA-O
XLogP19.79
TPSA614.13 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds54
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002549.35
LogP ≤ 519.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (CID 135359056) is bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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(OC(OC(c2ccccc2)c2ccc(OC)cc2)[C@@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OP(=O)(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(=O)(OCCC#N)O[C@H]4[C@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@H]4C(OC(c4ccccc4)c4ccc(OC)cc4)OC(c4ccccc4)c4ccc(OC)cc4)O[C@H]3n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)c2ccccc2)cc1.
What is the InChIKey of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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 ZZMVWLAKAGPKHC-HKSQJQRZSA-O. The full InChI is InChI=1S/C124H117F4N22O29P3/c1-69(2)111(151)143-123-141-109-93(115(155)145-123)137-67-149(109)119-101(87(125)85(168-119)61-166-181(158,164-59-27-57-129)178-99-89(127)117(147-65-135-91-105(131-63-133-107(91)147)139-113(153)79-37-23-13-24-38-79)170-103(99)121(172-95(71-29-15-9-16-30-71)75-41-49-81(160-5)50-42-75)173-96(72-31-17-10-18-32-72)76-43-51-82(161-6)52-44-76)176-180(157)177-102-88(126)86(169-120(102)150-68-138-94-110(150)142-124(146-116(94)156)144-112(152)70(3)4)62-167-182(159,165-60-28-58-130)179-100-90(128)118(148-66-136-92-106(132-64-134-108(92)148)140-114(154)80-39-25-14-26-40-80)171-104(100)122(174-97(73-33-19-11-20-34-73)77-45-53-83(162-7)54-46-77)175-98(74-35-21-12-22-36-74)78-47-55-84(163-8)56-48-78/h9-26,29-56,63-70,85-90,95-104,117-122H,27-28,59-62H2,1-8H3,(H5-,131,132,133,134,139,140,141,142,143,144,145,146,151,152,153,154,155,156)/p+1/t85-,86-,87-,88-,89+,90+,95?,96?,97?,98?,99+,100+,101-,102-,103-,104-,117-,118-,119-,120-,121?,122?,181?,182?/m1/s1.
What are the key properties of bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]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,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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 2549.35 g/mol, XLogP of 19.79, 54 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4R,5R)-5-[[[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-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 135359056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).