[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate

C115H154N24O45P4S2 — CID 167653391

IUPAC[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1OP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OCCOC)[C@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1C.COCCOC1[C@@H](C)[C@@H](COP(=S)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COP(=O)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C58H78N12O22P2S.C57H76N12O23P2S/c1-10-38-43(45(82-26-23-79-8)54(88-38)68-28-34(4)47(63-57(68)75)62-51(73)37-16-12-11-13-17-37)91-93(77,84-20-14-18-59)86-31-40-44(46(83-27-24-80-9)55(90-40)70-32-61-41-48(70)64-56(66-52(41)74)65-49(71)33(2)3)92-94(95,85-21-15-19-60)87-30-39-36(6)42(81-25-22-78-7)53(89-39)69-29-35(5)50(72)67-58(69)76;1-32(2)48(71)64-55-63-47-40(51(74)65-55)60-31-69(47)54-45(83-25-22-80-8)43(92-94(95,85-19-13-17-59)87-29-38-35(5)41(81-23-20-78-6)52(89-38)68-27-34(4)49(72)66-57(68)76)39(90-54)30-86-93(77,84-18-12-16-58)91-42-37(28-70)88-53(44(42)82-24-21-79-7)67-26-33(3)46(62-56(67)75)61-50(73)36-14-10-9-11-15-36/h11-13,16-17,28-29,32-33,36,38-40,42-46,53-55H,10,14-15,20-27,30-31H2,1-9H3,(H,67,72,76)(H,62,63,73,75)(H2,64,65,66,71,74);9-11,14-15,26-27,31-32,35,37-39,41-45,52-54,70H,12-13,18-25,28-30H2,1-8H3,(H,66,72,76)(H,61,62,73,75)(H2,63,64,65,71,74)/t36-,38+,39+,40+,42?,43-,44-,45?,46?,53+,54+,55+,93?,94?;35-,37+,38+,39+,41?,42-,43-,44?,45?,52+,53+,54+,93?,94?/m00/s1
InChIKeyQXEMVLMHUJBGFB-OIJREWQQSA-N
MW2780.65 g/mol
LogP7.02
Rot. Bonds72

About [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate

[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate (PubChem CID 167653391) has the molecular formula C115H154N24O45P4S2 and a molecular weight of 2780.65 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate
PubChem CID167653391
Molecular FormulaC115H154N24O45P4S2
Molecular Weight2780.65 g/mol
Exact Mass2778.89
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1OP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OCCOC)[C@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1C.COCCOC1[C@@H](C)[C@@H](COP(=S)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COP(=O)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C58H78N12O22P2S.C57H76N12O23P2S/c1-10-38-43(45(82-26-23-79-8)54(88-38)68-28-34(4)47(63-57(68)75)62-51(73)37-16-12-11-13-17-37)91-93(77,84-20-14-18-59)86-31-40-44(46(83-27-24-80-9)55(90-40)70-32-61-41-48(70)64-56(66-52(41)74)65-49(71)33(2)3)92-94(95,85-21-15-19-60)87-30-39-36(6)42(81-25-22-78-7)53(89-39)69-29-35(5)50(72)67-58(69)76;1-32(2)48(71)64-55-63-47-40(51(74)65-55)60-31-69(47)54-45(83-25-22-80-8)43(92-94(95,85-19-13-17-59)87-29-38-35(5)41(81-23-20-78-6)52(89-38)68-27-34(4)49(72)66-57(68)76)39(90-54)30-86-93(77,84-18-12-16-58)91-42-37(28-70)88-53(44(42)82-24-21-79-7)67-26-33(3)46(62-56(67)75)61-50(73)36-14-10-9-11-15-36/h11-13,16-17,28-29,32-33,36,38-40,42-46,53-55H,10,14-15,20-27,30-31H2,1-9H3,(H,67,72,76)(H,62,63,73,75)(H2,64,65,66,71,74);9-11,14-15,26-27,31-32,35,37-39,41-45,52-54,70H,12-13,18-25,28-30H2,1-8H3,(H,66,72,76)(H,61,62,73,75)(H2,63,64,65,71,74)/t36-,38+,39+,40+,42?,43-,44-,45?,46?,53+,54+,55+,93?,94?;35-,37+,38+,39+,41?,42-,43-,44?,45?,52+,53+,54+,93?,94?/m00/s1
InChIKeyQXEMVLMHUJBGFB-OIJREWQQSA-N
XLogP7.02
TPSA849.47 Ų
H-Bond Donors9
H-Bond Acceptors63
Rotatable Bonds72
Heavy Atoms190
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002780.65
LogP ≤ 57.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate (CID 167653391) is [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate is CC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C(OCCOC)[C@H]1OP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OCCOC)[C@H]1OP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)[C@H]1C.COCCOC1[C@@H](C)[C@@H](COP(=S)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COP(=O)(OCCC#N)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate?
The InChIKey is QXEMVLMHUJBGFB-OIJREWQQSA-N. The full InChI is InChI=1S/C58H78N12O22P2S.C57H76N12O23P2S/c1-10-38-43(45(82-26-23-79-8)54(88-38)68-28-34(4)47(63-57(68)75)62-51(73)37-16-12-11-13-17-37)91-93(77,84-20-14-18-59)86-31-40-44(46(83-27-24-80-9)55(90-40)70-32-61-41-48(70)64-56(66-52(41)74)65-49(71)33(2)3)92-94(95,85-21-15-19-60)87-30-39-36(6)42(81-25-22-78-7)53(89-39)69-29-35(5)50(72)67-58(69)76;1-32(2)48(71)64-55-63-47-40(51(74)65-55)60-31-69(47)54-45(83-25-22-80-8)43(92-94(95,85-19-13-17-59)87-29-38-35(5)41(81-23-20-78-6)52(89-38)68-27-34(4)49(72)66-57(68)76)39(90-54)30-86-93(77,84-18-12-16-58)91-42-37(28-70)88-53(44(42)82-24-21-79-7)67-26-33(3)46(62-56(67)75)61-50(73)36-14-10-9-11-15-36/h11-13,16-17,28-29,32-33,36,38-40,42-46,53-55H,10,14-15,20-27,30-31H2,1-9H3,(H,67,72,76)(H,62,63,73,75)(H2,64,65,66,71,74);9-11,14-15,26-27,31-32,35,37-39,41-45,52-54,70H,12-13,18-25,28-30H2,1-8H3,(H,66,72,76)(H,61,62,73,75)(H2,63,64,65,71,74)/t36-,38+,39+,40+,42?,43-,44-,45?,46?,53+,54+,55+,93?,94?;35-,37+,38+,39+,41?,42-,43-,44?,45?,52+,53+,54+,93?,94?/m00/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate?
[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate has a molecular weight of 2780.65 g/mol, XLogP of 7.02, 72 rotatable bonds, 9 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate;[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,3S,5R)-3-[2-cyanoethoxy-[[(2S,3S,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-cyanoethyl phosphate is sourced from PubChem (CID 167653391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).