1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C86H127N24O45P7S7 — CID 140733371

IUPAC1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCCO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)CC2OP(O)(=S)OC)[C@@H](COP(O)(=S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(O)(=S)OC4[C@@H](COP(O)(=S)OC5[C@@H](CO)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H127N24O45P7S7/c1-40-24-104(82(113)99-68(40)87)54-22-45(149-156(118,163)130-11)48(142-54)30-136-157(119,164)150-46-23-55(109-38-97-56-72(91)93-36-95-74(56)109)143-49(46)31-137-158(120,165)152-59-50(145-77(64(59)132-18-13-126-7)105-25-41(2)69(88)100-83(105)114)33-139-160(122,167)153-60-51(146-78(65(60)133-19-14-127-8)106-26-42(3)70(89)101-84(106)115)34-140-161(123,168)154-61-52(147-79(66(61)134-20-15-128-9)107-27-43(4)71(90)102-85(107)116)35-141-162(124,169)155-62-53(148-80(67(62)135-21-16-129-10)108-28-44(5)76(112)103-86(108)117)32-138-159(121,166)151-58-47(29-111)144-81(63(58)131-17-12-125-6)110-39-98-57-73(92)94-37-96-75(57)110/h24-28,36-39,45-55,58-67,77-81,111H,12-23,29-35H2,1-11H3,(H,118,163)(H,119,164)(H,120,165)(H,121,166)(H,122,167)(H,123,168)(H,124,169)(H2,87,99,113)(H2,88,100,114)(H2,89,101,115)(H2,90,102,116)(H2,91,93,95)(H2,92,94,96)(H,103,112,117)/t45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,55-,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,77-,78-,79-,80-,81-,156?,157?,158?,159?,160?,161?,162?/m1/s1
InChIKeyBTYAPANPAWELMS-ZOBSNVLFSA-N
MW2658.37 g/mol
LogP-1.55
Rot. Bonds61

About 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140733371) has the molecular formula C86H127N24O45P7S7 and a molecular weight of 2658.37 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID140733371
Molecular FormulaC86H127N24O45P7S7
Molecular Weight2658.37 g/mol
Exact Mass2656.46
IUPAC Name1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCCO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)CC2OP(O)(=S)OC)[C@@H](COP(O)(=S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(O)(=S)OC4[C@@H](COP(O)(=S)OC5[C@@H](CO)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C86H127N24O45P7S7/c1-40-24-104(82(113)99-68(40)87)54-22-45(149-156(118,163)130-11)48(142-54)30-136-157(119,164)150-46-23-55(109-38-97-56-72(91)93-36-95-74(56)109)143-49(46)31-137-158(120,165)152-59-50(145-77(64(59)132-18-13-126-7)105-25-41(2)69(88)100-83(105)114)33-139-160(122,167)153-60-51(146-78(65(60)133-19-14-127-8)106-26-42(3)70(89)101-84(106)115)34-140-161(123,168)154-61-52(147-79(66(61)134-20-15-128-9)107-27-43(4)71(90)102-85(107)116)35-141-162(124,169)155-62-53(148-80(67(62)135-21-16-129-10)108-28-44(5)76(112)103-86(108)117)32-138-159(121,166)151-58-47(29-111)144-81(63(58)131-17-12-125-6)110-39-98-57-73(92)94-37-96-75(57)110/h24-28,36-39,45-55,58-67,77-81,111H,12-23,29-35H2,1-11H3,(H,118,163)(H,119,164)(H,120,165)(H,121,166)(H,122,167)(H,123,168)(H,124,169)(H2,87,99,113)(H2,88,100,114)(H2,89,101,115)(H2,90,102,116)(H2,91,93,95)(H2,92,94,96)(H,103,112,117)/t45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,55-,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,77-,78-,79-,80-,81-,156?,157?,158?,159?,160?,161?,162?/m1/s1
InChIKeyBTYAPANPAWELMS-ZOBSNVLFSA-N
XLogP-1.55
TPSA885.71 Ų
H-Bond Donors15
H-Bond Acceptors68
Rotatable Bonds61
Heavy Atoms169
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002658.37
LogP ≤ 5-1.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140733371) is 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COCCO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)CC2OP(O)(=S)OC)[C@@H](COP(O)(=S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(O)(=S)OC4[C@@H](COP(O)(=S)OC5[C@@H](CO)O[C@@H](n6cnc7c(N)ncnc76)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cc(C)c(N)nc3=O)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BTYAPANPAWELMS-ZOBSNVLFSA-N. The full InChI is InChI=1S/C86H127N24O45P7S7/c1-40-24-104(82(113)99-68(40)87)54-22-45(149-156(118,163)130-11)48(142-54)30-136-157(119,164)150-46-23-55(109-38-97-56-72(91)93-36-95-74(56)109)143-49(46)31-137-158(120,165)152-59-50(145-77(64(59)132-18-13-126-7)105-25-41(2)69(88)100-83(105)114)33-139-160(122,167)153-60-51(146-78(65(60)133-19-14-127-8)106-26-42(3)70(89)101-84(106)115)34-140-161(123,168)154-61-52(147-79(66(61)134-20-15-128-9)107-27-43(4)71(90)102-85(107)116)35-141-162(124,169)155-62-53(148-80(67(62)135-21-16-129-10)108-28-44(5)76(112)103-86(108)117)32-138-159(121,166)151-58-47(29-111)144-81(63(58)131-17-12-125-6)110-39-98-57-73(92)94-37-96-75(57)110/h24-28,36-39,45-55,58-67,77-81,111H,12-23,29-35H2,1-11H3,(H,118,163)(H,119,164)(H,120,165)(H,121,166)(H,122,167)(H,123,168)(H,124,169)(H2,87,99,113)(H2,88,100,114)(H2,89,101,115)(H2,90,102,116)(H2,91,93,95)(H2,92,94,96)(H,103,112,117)/t45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,55-,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,77-,78-,79-,80-,81-,156?,157?,158?,159?,160?,161?,162?/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2658.37 g/mol, XLogP of -1.55, 61 rotatable bonds, 15 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-4-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).