[(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

C145H164N32O56P8 — CID 57341041

IUPAC[(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
SMILESCC(C)CNc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)cc3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1
InChIInChI=1S/C145H164N32O56P8/c1-77(2)61-146-137-162-125-121(133(186)166-137)150-73-174(125)117-57-97(105(218-117)69-210-234(194,195)226-93-53-113(214-101(93)65-178)170-49-45-109(158-141(170)190)154-129(182)81-21-13-9-14-22-81)230-238(202,203)222-89-37-29-85(30-38-89)145(86-31-39-90(40-32-86)223-239(204,205)231-98-58-118(175-74-151-122-126(175)163-138(167-134(122)187)147-62-78(3)4)219-106(98)70-211-235(196,197)227-94-54-114(215-102(94)66-179)171-50-46-110(159-142(171)191)155-130(183)82-23-15-10-16-24-82,87-33-41-91(42-34-87)224-240(206,207)232-99-59-119(176-75-152-123-127(176)164-139(168-135(123)188)148-63-79(5)6)220-107(99)71-212-236(198,199)228-95-55-115(216-103(95)67-180)172-51-47-111(160-143(172)192)156-131(184)83-25-17-11-18-26-83)88-35-43-92(44-36-88)225-241(208,209)233-100-60-120(177-76-153-124-128(177)165-140(169-136(124)189)149-64-80(7)8)221-108(100)72-213-237(200,201)229-96-56-116(217-104(96)68-181)173-52-48-112(161-144(173)193)157-132(185)84-27-19-12-20-28-84/h9-52,73-80,93-108,113-120,178-181H,53-72H2,1-8H3,(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H2,146,162,166,186)(H2,147,163,167,187)(H2,148,164,168,188)(H2,149,165,169,189)(H,154,158,182,190)(H,155,159,183,191)(H,156,160,184,192)(H,157,161,185,193)/t93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+,105+,106+,107+,108+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1
InChIKeyPUTAOHARUQGNGK-OPIREJICSA-N
MW3498.87 g/mol
LogP12.65
Rot. Bonds72

About [(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

[(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 (PubChem CID 57341041) has the molecular formula C145H164N32O56P8 and a molecular weight of 3498.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57341041
Molecular FormulaC145H164N32O56P8
Molecular Weight3498.87 g/mol
Exact Mass3496.89
IUPAC Name[(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
SMILESCC(C)CNc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)cc3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1
InChIInChI=1S/C145H164N32O56P8/c1-77(2)61-146-137-162-125-121(133(186)166-137)150-73-174(125)117-57-97(105(218-117)69-210-234(194,195)226-93-53-113(214-101(93)65-178)170-49-45-109(158-141(170)190)154-129(182)81-21-13-9-14-22-81)230-238(202,203)222-89-37-29-85(30-38-89)145(86-31-39-90(40-32-86)223-239(204,205)231-98-58-118(175-74-151-122-126(175)163-138(167-134(122)187)147-62-78(3)4)219-106(98)70-211-235(196,197)227-94-54-114(215-102(94)66-179)171-50-46-110(159-142(171)191)155-130(183)82-23-15-10-16-24-82,87-33-41-91(42-34-87)224-240(206,207)232-99-59-119(176-75-152-123-127(176)164-139(168-135(123)188)148-63-79(5)6)220-107(99)71-212-236(198,199)228-95-55-115(216-103(95)67-180)172-51-47-111(160-143(172)192)156-131(184)83-25-17-11-18-26-83)88-35-43-92(44-36-88)225-241(208,209)233-100-60-120(177-76-153-124-128(177)165-140(169-136(124)189)149-64-80(7)8)221-108(100)72-213-237(200,201)229-96-56-116(217-104(96)68-181)173-52-48-112(161-144(173)193)157-132(185)84-27-19-12-20-28-84/h9-52,73-80,93-108,113-120,178-181H,53-72H2,1-8H3,(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H2,146,162,166,186)(H2,147,163,167,187)(H2,148,164,168,188)(H2,149,165,169,189)(H,154,158,182,190)(H,155,159,183,191)(H,156,160,184,192)(H,157,161,185,193)/t93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+,105+,106+,107+,108+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1
InChIKeyPUTAOHARUQGNGK-OPIREJICSA-N
XLogP12.65
TPSA1159.20 Ų
H-Bond Donors24
H-Bond Acceptors72
Rotatable Bonds72
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003498.87
LogP ≤ 512.65
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1072

Analyze [(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 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

[(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
[(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
N-[1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 137283899
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
CID 135981789
[2-[2-[[hydroxy-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate;[2-[2-(hydroxymethyl)-5-(2-oxo-4-phenacylpyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 159118166
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046
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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
CID 10985850
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-tritylphenyl) hydrogen phosphate
CID 53348950
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135566590
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate;N,N-diethylethanamine
CID 131954733

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CNc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)Oc3ccc(C(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)(c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)c4ccc(OP(=O)(O)O[C@H]5C[C@H](n6cnc7c(=O)[nH]c(NCC(C)C)nc76)O[C@@H]5COP(=O)(O)O[C@H]5C[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O[C@@H]5CO)cc4)cc3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is PUTAOHARUQGNGK-OPIREJICSA-N. The full InChI is InChI=1S/C145H164N32O56P8/c1-77(2)61-146-137-162-125-121(133(186)166-137)150-73-174(125)117-57-97(105(218-117)69-210-234(194,195)226-93-53-113(214-101(93)65-178)170-49-45-109(158-141(170)190)154-129(182)81-21-13-9-14-22-81)230-238(202,203)222-89-37-29-85(30-38-89)145(86-31-39-90(40-32-86)223-239(204,205)231-98-58-118(175-74-151-122-126(175)163-138(167-134(122)187)147-62-78(3)4)219-106(98)70-211-235(196,197)227-94-54-114(215-102(94)66-179)171-50-46-110(159-142(171)191)155-130(183)82-23-15-10-16-24-82,87-33-41-91(42-34-87)224-240(206,207)232-99-59-119(176-75-152-123-127(176)164-139(168-135(123)188)148-63-79(5)6)220-107(99)71-212-236(198,199)228-95-55-115(216-103(95)67-180)172-51-47-111(160-143(172)192)156-131(184)83-25-17-11-18-26-83)88-35-43-92(44-36-88)225-241(208,209)233-100-60-120(177-76-153-124-128(177)165-140(169-136(124)189)149-64-80(7)8)221-108(100)72-213-237(200,201)229-96-56-116(217-104(96)68-181)173-52-48-112(161-144(173)193)157-132(185)84-27-19-12-20-28-84/h9-52,73-80,93-108,113-120,178-181H,53-72H2,1-8H3,(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H2,146,162,166,186)(H2,147,163,167,187)(H2,148,164,168,188)(H2,149,165,169,189)(H,154,158,182,190)(H,155,159,183,191)(H,156,160,184,192)(H,157,161,185,193)/t93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+,105+,106+,107+,108+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 3498.87 g/mol, XLogP of 12.65, 72 rotatable bonds, 24 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).