[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate

Name: [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C40H54FN9O29P4S2 — CID 170689420

IUPAC[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate

SMILESCO[C@H]1C(O)[C@@H](COP(=O)(S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(=O)(O)OC)O[C@@H](n5ccc(=O)[nH]c5=O)[C@H]4F)O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]3OC)O[C@@H](n3ccc(N)nc3=O)[C@H]2OC)O[C@H]1n1ccc(=O)[nH]c1=O

InChIInChI=1S/C40H54FN9O29P4S2/c1-65-30-26(54)17(73-34(30)49-11-7-23(52)45-39(49)57)13-71-82(63,84)79-29-20(76-35(32(29)67-3)48-9-5-21(42)43-37(48)55)16-72-83(64,85)78-28-19(75-36(31(28)66-2)50-12-8-24(53)46-40(50)58)15-70-81(61,62)77-27-18(14-69-80(59,60)68-4)74-33(25(27)41)47-10-6-22(51)44-38(47)56/h5-12,17-20,25-36,54H,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,84)(H,64,85)(H2,42,43,55)(H,44,51,56)(H,45,52,57)(H,46,53,58)/t17-,18-,19-,20-,25+,26?,27?,28?,29?,30+,31+,32+,33-,34-,35-,36-,82?,83?/m1/s1

InChIKeyRWOMOOAHYZNXKW-BYYDBAOTSA-N

MW1331.93 g/mol

LogP-2.87

Rot. Bonds26

About [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 170689420) has the molecular formula C40H54FN9O29P4S2 and a molecular weight of 1331.93 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID	170689420
Molecular Formula	C40H54FN9O29P4S2
Molecular Weight	1331.93 g/mol
Exact Mass	1331.14
IUPAC Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate
SMILES	CO[C@H]1C(O)[C@@H](COP(=O)(S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(=O)(O)OC)O[C@@H](n5ccc(=O)[nH]c5=O)[C@H]4F)O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]3OC)O[C@@H](n3ccc(N)nc3=O)[C@H]2OC)O[C@H]1n1ccc(=O)[nH]c1=O
InChI	InChI=1S/C40H54FN9O29P4S2/c1-65-30-26(54)17(73-34(30)49-11-7-23(52)45-39(49)57)13-71-82(63,84)79-29-20(76-35(32(29)67-3)48-9-5-21(42)43-37(48)55)16-72-83(64,85)78-28-19(75-36(31(28)66-2)50-12-8-24(53)46-40(50)58)15-70-81(61,62)77-27-18(14-69-80(59,60)68-4)74-33(25(27)41)47-10-6-22(51)44-38(47)56/h5-12,17-20,25-36,54H,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,84)(H,64,85)(H2,42,43,55)(H,44,51,56)(H,45,52,57)(H,46,53,58)/t17-,18-,19-,20-,25+,26?,27?,28?,29?,30+,31+,32+,33-,34-,35-,36-,82?,83?/m1/s1
InChIKey	RWOMOOAHYZNXKW-BYYDBAOTSA-N
XLogP	-2.87
TPSA	496.07 Å²
H-Bond Donors	9
H-Bond Acceptors	33
Rotatable Bonds	26
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.93
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate (CID 170689420) is [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate is CO[C@H]1C(O)[C@@H](COP(=O)(S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(=O)(O)OC)O[C@@H](n5ccc(=O)[nH]c5=O)[C@H]4F)O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]3OC)O[C@@H](n3ccc(N)nc3=O)[C@H]2OC)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is RWOMOOAHYZNXKW-BYYDBAOTSA-N. The full InChI is InChI=1S/C40H54FN9O29P4S2/c1-65-30-26(54)17(73-34(30)49-11-7-23(52)45-39(49)57)13-71-82(63,84)79-29-20(76-35(32(29)67-3)48-9-5-21(42)43-37(48)55)16-72-83(64,85)78-28-19(75-36(31(28)66-2)50-12-8-24(53)46-40(50)58)15-70-81(61,62)77-27-18(14-69-80(59,60)68-4)74-33(25(27)41)47-10-6-22(51)44-38(47)56/h5-12,17-20,25-36,54H,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,84)(H,64,85)(H2,42,43,55)(H,44,51,56)(H,45,52,57)(H,46,53,58)/t17-,18-,19-,20-,25+,26?,27?,28?,29?,30+,31+,32+,33-,34-,35-,36-,82?,83?/m1/s1.

What are the key properties of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate?

Where does this data come from?

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 170689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).