1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C55H77N18O26P5S5 — CID 169302532

IUPAC1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

SMILESCc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC(C)C)O2)c(=O)nc1N

InChIInChI=1S/C55H77N18O26P5S5/c1-23(2)27-9-38(69-8-7-37(56)62-53(69)77)90-32(27)16-85-101(81,106)96-28-10-39(70-14-25(5)45(57)63-54(70)78)91-33(28)18-87-104(84,109)99-31-13-42(73-22-61-44-47(73)65-52(59)67-50(44)76)94-36(31)20-89-102(82,107)97-29-11-40(71-15-26(6)48(74)68-55(71)79)92-34(29)19-88-103(83,108)98-30-12-41(93-35(30)17-86-100(80,105)95-24(3)4)72-21-60-43-46(72)64-51(58)66-49(43)75/h7-8,14-15,21-24,27-36,38-42H,9-13,16-20H2,1-6H3,(H,80,105)(H,81,106)(H,82,107)(H,83,108)(H,84,109)(H2,56,62,77)(H2,57,63,78)(H,68,74,79)(H3,58,64,66,75)(H3,59,65,67,76)/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,38+,39+,40+,41+,42+,100?,101?,102?,103?,104?/m0/s1

InChIKeyJJESWWCOPCGDGM-JINNBZLPSA-N

MW1721.53 g/mol

LogP1.10

Rot. Bonds31

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 169302532) has the molecular formula C55H77N18O26P5S5 and a molecular weight of 1721.53 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	169302532
Molecular Formula	C55H77N18O26P5S5
Molecular Weight	1721.53 g/mol
Exact Mass	1720.25
IUPAC Name	1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC(C)C)O2)c(=O)nc1N
InChI	InChI=1S/C55H77N18O26P5S5/c1-23(2)27-9-38(69-8-7-37(56)62-53(69)77)90-32(27)16-85-101(81,106)96-28-10-39(70-14-25(5)45(57)63-54(70)78)91-33(28)18-87-104(84,109)99-31-13-42(73-22-61-44-47(73)65-52(59)67-50(44)76)94-36(31)20-89-102(82,107)97-29-11-40(71-15-26(6)48(74)68-55(71)79)92-34(29)19-88-103(83,108)98-30-12-41(93-35(30)17-86-100(80,105)95-24(3)4)72-21-60-43-46(72)64-51(58)66-49(43)75/h7-8,14-15,21-24,27-36,38-42H,9-13,16-20H2,1-6H3,(H,80,105)(H,81,106)(H,82,107)(H,83,108)(H,84,109)(H2,56,62,77)(H2,57,63,78)(H,68,74,79)(H3,58,64,66,75)(H3,59,65,67,76)/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,38+,39+,40+,41+,42+,100?,101?,102?,103?,104?/m0/s1
InChIKey	JJESWWCOPCGDGM-JINNBZLPSA-N
XLogP	1.10
TPSA	595.46 Å²
H-Bond Donors	12
H-Bond Acceptors	41
Rotatable Bonds	31
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.53
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 169302532) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC(C)C)O2)c(=O)nc1N.

What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JJESWWCOPCGDGM-JINNBZLPSA-N. The full InChI is InChI=1S/C55H77N18O26P5S5/c1-23(2)27-9-38(69-8-7-37(56)62-53(69)77)90-32(27)16-85-101(81,106)96-28-10-39(70-14-25(5)45(57)63-54(70)78)91-33(28)18-87-104(84,109)99-31-13-42(73-22-61-44-47(73)65-52(59)67-50(44)76)94-36(31)20-89-102(82,107)97-29-11-40(71-15-26(6)48(74)68-55(71)79)92-34(29)19-88-103(83,108)98-30-12-41(93-35(30)17-86-100(80,105)95-24(3)4)72-21-60-43-46(72)64-51(58)66-49(43)75/h7-8,14-15,21-24,27-36,38-42H,9-13,16-20H2,1-6H3,(H,80,105)(H,81,106)(H,82,107)(H,83,108)(H,84,109)(H2,56,62,77)(H2,57,63,78)(H,68,74,79)(H3,58,64,66,75)(H3,59,65,67,76)/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,38+,39+,40+,41+,42+,100?,101?,102?,103?,104?/m0/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169302532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).