bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C40H48N12O27P2 — CID 87982930

About bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 87982930) has the molecular formula C40H48N12O27P2 and a molecular weight of 1190.83 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

• Compound Name: bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• PubChem CID: 87982930
• Molecular Formula: C40H48N12O27P2
• Molecular Weight: 1190.83 g/mol
• Exact Mass: 1190.22
• IUPAC Name: bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• SMILES: NC(=O)c1nccn([C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)OP(=O)(OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1=O
• InChI: InChI=1S/C40H48N12O27P2/c41-29(61)17-33(65)49(5-1-45-17)37-25(57)21(53)13(75-37)9-71-80(69,72-10-14-22(54)26(58)38(76-14)50-6-2-46-18(30(42)62)34(50)66)79-81(70,73-11-15-23(55)27(59)39(77-15)51-7-3-47-19(31(43)63)35(51)67)74-12-16-24(56)28(60)40(78-16)52-8-4-48-20(32(44)64)36(52)68/h1-8,13-16,21-28,37-40,53-60H,9-12H2,(H2,41,61)(H2,42,62)(H2,43,63)(H2,44,64)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
• InChIKey: UGULTNBSXDRCLE-HKIDEBSPSA-N
• XLogP: -8.81
• TPSA: 590.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.83
LogP ≤ 5	-8.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The IUPAC name of bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 87982930) is bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The canonical SMILES for bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is NC(=O)c1nccn([C@@H]2O[C@H](COP(=O)(OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)OP(=O)(OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)OC[C@H]3O[C@@H](n4ccnc(C(N)=O)c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1=O.

What is the InChIKey of bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The InChIKey is UGULTNBSXDRCLE-HKIDEBSPSA-N. The full InChI is InChI=1S/C40H48N12O27P2/c41-29(61)17-33(65)49(5-1-45-17)37-25(57)21(53)13(75-37)9-71-80(69,72-10-14-22(54)26(58)38(76-14)50-6-2-46-18(30(42)62)34(50)66)79-81(70,73-11-15-23(55)27(59)39(77-15)51-7-3-47-19(31(43)63)35(51)67)74-12-16-24(56)28(60)40(78-16)52-8-4-48-20(32(44)64)36(52)68/h1-8,13-16,21-28,37-40,53-60H,9-12H2,(H2,41,61)(H2,42,62)(H2,43,63)(H2,44,64)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1.

What are the key properties of bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 1190.83 g/mol, XLogP of -8.81, 22 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 87982930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).