[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C34H34N8O25P4 — CID 10191900

IUPAC[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=c1n(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4ccc5nc(-c6cccc([N+](=O)[O-])c6)cn5c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc2nc(-c3cccc([N+](=O)[O-])c3)cn12
InChIInChI=1S/C34H34N8O25P4/c43-27-23(63-31(29(27)45)37-9-7-25-35-21(13-39(25)33(37)47)17-3-1-5-19(11-17)41(49)50)15-61-68(53,54)65-70(57,58)67-71(59,60)66-69(55,56)62-16-24-28(44)30(46)32(64-24)38-10-8-26-36-22(14-40(26)34(38)48)18-4-2-6-20(12-18)42(51)52/h1-14,23-24,27-32,43-46H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23-,24-,27-,28-,29-,30-,31?,32?/m1/s1
InChIKeyOEZJFSDCLGYVQH-LOYXYRAHSA-N
MW1078.57 g/mol
LogP0.88
Rot. Bonds18

About [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 10191900) has the molecular formula C34H34N8O25P4 and a molecular weight of 1078.57 g/mol. Its IUPAC name is [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID10191900
Molecular FormulaC34H34N8O25P4
Molecular Weight1078.57 g/mol
Exact Mass1078.06
IUPAC Name[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=c1n(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4ccc5nc(-c6cccc([N+](=O)[O-])c6)cn5c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc2nc(-c3cccc([N+](=O)[O-])c3)cn12
InChIInChI=1S/C34H34N8O25P4/c43-27-23(63-31(29(27)45)37-9-7-25-35-21(13-39(25)33(37)47)17-3-1-5-19(11-17)41(49)50)15-61-68(53,54)65-70(57,58)67-71(59,60)66-69(55,56)62-16-24-28(44)30(46)32(64-24)38-10-8-26-36-22(14-40(26)34(38)48)18-4-2-6-20(12-18)42(51)52/h1-14,23-24,27-32,43-46H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23-,24-,27-,28-,29-,30-,31?,32?/m1/s1
InChIKeyOEZJFSDCLGYVQH-LOYXYRAHSA-N
XLogP0.88
TPSA459.61 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.57
LogP ≤ 50.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 10191900) is [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is O=c1n(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4ccc5nc(-c6cccc([N+](=O)[O-])c6)cn5c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc2nc(-c3cccc([N+](=O)[O-])c3)cn12.
What is the InChIKey of [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is OEZJFSDCLGYVQH-LOYXYRAHSA-N. The full InChI is InChI=1S/C34H34N8O25P4/c43-27-23(63-31(29(27)45)37-9-7-25-35-21(13-39(25)33(37)47)17-3-1-5-19(11-17)41(49)50)15-61-68(53,54)65-70(57,58)67-71(59,60)66-69(55,56)62-16-24-28(44)30(46)32(64-24)38-10-8-26-36-22(14-40(26)34(38)48)18-4-2-6-20(12-18)42(51)52/h1-14,23-24,27-32,43-46H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23-,24-,27-,28-,29-,30-,31?,32?/m1/s1.
What are the key properties of [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1078.57 g/mol, XLogP of 0.88, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 10191900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).