[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate

C129H136N20O60P8 — CID 57343475

IUPAC[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(NC(=O)c5ccccc5)nc4=O)C[C@@H]3OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C129H136N20O60P8/c1-69-57-146(125(166)138-113(69)154)109-49-85(93(61-150)190-109)202-210(170,171)186-65-97-89(53-105(194-97)142-45-41-101(134-121(142)162)130-117(158)73-17-9-5-10-18-73)206-214(178,179)198-81-33-25-77(26-34-81)129(78-27-35-82(36-28-78)199-215(180,181)207-90-54-106(143-46-42-102(135-122(143)163)131-118(159)74-19-11-6-12-20-74)195-98(90)66-187-211(172,173)203-86-50-110(191-94(86)62-151)147-58-70(2)114(155)139-126(147)167,79-29-37-83(38-30-79)200-216(182,183)208-91-55-107(144-47-43-103(136-123(144)164)132-119(160)75-21-13-7-14-22-75)196-99(91)67-188-212(174,175)204-87-51-111(192-95(87)63-152)148-59-71(3)115(156)140-127(148)168)80-31-39-84(40-32-80)201-217(184,185)209-92-56-108(145-48-44-104(137-124(145)165)133-120(161)76-23-15-8-16-24-76)197-100(92)68-189-213(176,177)205-88-52-112(193-96(88)64-153)149-60-72(4)116(157)141-128(149)169/h5-48,57-60,85-100,105-112,150-153H,49-56,61-68H2,1-4H3,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,138,154,166)(H,139,155,167)(H,140,156,168)(H,141,157,169)(H,130,134,158,162)(H,131,135,159,163)(H,132,136,160,164)(H,133,137,161,165)/t85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,105+,106+,107+,108+,109+,110+,111+,112+/m0/s1
InChIKeyNCCQCMIPXBXIIH-TYXYOWTRSA-N
MW3174.38 g/mol
LogP7.28
Rot. Bonds60

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate (PubChem CID 57343475) has the molecular formula C129H136N20O60P8 and a molecular weight of 3174.38 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate
PubChem CID57343475
Molecular FormulaC129H136N20O60P8
Molecular Weight3174.38 g/mol
Exact Mass3172.61
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(NC(=O)c5ccccc5)nc4=O)C[C@@H]3OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C129H136N20O60P8/c1-69-57-146(125(166)138-113(69)154)109-49-85(93(61-150)190-109)202-210(170,171)186-65-97-89(53-105(194-97)142-45-41-101(134-121(142)162)130-117(158)73-17-9-5-10-18-73)206-214(178,179)198-81-33-25-77(26-34-81)129(78-27-35-82(36-28-78)199-215(180,181)207-90-54-106(143-46-42-102(135-122(143)163)131-118(159)74-19-11-6-12-20-74)195-98(90)66-187-211(172,173)203-86-50-110(191-94(86)62-151)147-58-70(2)114(155)139-126(147)167,79-29-37-83(38-30-79)200-216(182,183)208-91-55-107(144-47-43-103(136-123(144)164)132-119(160)75-21-13-7-14-22-75)196-99(91)67-188-212(174,175)204-87-51-111(192-95(87)63-152)148-59-71(3)115(156)140-127(148)168)80-31-39-84(40-32-80)201-217(184,185)209-92-56-108(145-48-44-104(137-124(145)165)133-120(161)76-23-15-8-16-24-76)197-100(92)68-189-213(176,177)205-88-52-112(193-96(88)64-153)149-60-72(4)116(157)141-128(149)169/h5-48,57-60,85-100,105-112,150-153H,49-56,61-68H2,1-4H3,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,138,154,166)(H,139,155,167)(H,140,156,168)(H,141,157,169)(H,130,134,158,162)(H,131,135,159,163)(H,132,136,160,164)(H,133,137,161,165)/t85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,105+,106+,107+,108+,109+,110+,111+,112+/m0/s1
InChIKeyNCCQCMIPXBXIIH-TYXYOWTRSA-N
XLogP7.28
TPSA1076.24 Ų
H-Bond Donors20
H-Bond Acceptors64
Rotatable Bonds60
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003174.38
LogP ≤ 57.28
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101256111
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[4-[tris[4-[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenoxy]phosphoryl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 57341041
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10486158
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[4-[3,5,7-tris[4-[4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]phenyl]-1-adamantyl]phenyl]phenyl] hydrogen phosphate
CID 57341037
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 4523982
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135514753
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 11967651
CID 117064857
CID 117064857
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
[(2S,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-(2-trimethylsilylethynyl)oxolan-2-yl]methyl [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59366270

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate (CID 57343475) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(NC(=O)c5ccccc5)nc4=O)C[C@@H]3OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)cc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate?
The InChIKey is NCCQCMIPXBXIIH-TYXYOWTRSA-N. The full InChI is InChI=1S/C129H136N20O60P8/c1-69-57-146(125(166)138-113(69)154)109-49-85(93(61-150)190-109)202-210(170,171)186-65-97-89(53-105(194-97)142-45-41-101(134-121(142)162)130-117(158)73-17-9-5-10-18-73)206-214(178,179)198-81-33-25-77(26-34-81)129(78-27-35-82(36-28-78)199-215(180,181)207-90-54-106(143-46-42-102(135-122(143)163)131-118(159)74-19-11-6-12-20-74)195-98(90)66-187-211(172,173)203-86-50-110(191-94(86)62-151)147-58-70(2)114(155)139-126(147)167,79-29-37-83(38-30-79)200-216(182,183)208-91-55-107(144-47-43-103(136-123(144)164)132-119(160)75-21-13-7-14-22-75)196-99(91)67-188-212(174,175)204-87-51-111(192-95(87)63-152)148-59-71(3)115(156)140-127(148)168)80-31-39-84(40-32-80)201-217(184,185)209-92-56-108(145-48-44-104(137-124(145)165)133-120(161)76-23-15-8-16-24-76)197-100(92)68-189-213(176,177)205-88-52-112(193-96(88)64-153)149-60-72(4)116(157)141-128(149)169/h5-48,57-60,85-100,105-112,150-153H,49-56,61-68H2,1-4H3,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,138,154,166)(H,139,155,167)(H,140,156,168)(H,141,157,169)(H,130,134,158,162)(H,131,135,159,163)(H,132,136,160,164)(H,133,137,161,165)/t85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,105+,106+,107+,108+,109+,110+,111+,112+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate?
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate has a molecular weight of 3174.38 g/mol, XLogP of 7.28, 60 rotatable bonds, 20 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 57343475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).