[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

C19H23N3O19P4 — CID 102334938

About [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 102334938) has the molecular formula C19H23N3O19P4 and a molecular weight of 721.29 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• PubChem CID: 102334938
• Molecular Formula: C19H23N3O19P4
• Molecular Weight: 721.29 g/mol
• Exact Mass: 720.99
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• SMILES: Cc1cc(=O)oc2cc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)ccc12
• InChI: InChI=1S/C19H23N3O19P4/c1-9-6-15(23)36-12-7-10(2-3-11(9)12)38-43(29,30)40-45(33,34)41-44(31,32)39-42(27,28)35-8-13-16(24)17(25)18(37-13)22-5-4-14(20)21-19(22)26/h2-7,13,16-18,24-25H,8H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,20,21,26)/t13-,16-,17-,18-/m1/s1
• InChIKey: IMOHLVMMMDBOAV-BNEJOLLZSA-N
• XLogP: 0.41
• TPSA: 336.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.29
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (CID 102334938) is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is Cc1cc(=O)oc2cc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)ccc12.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The InChIKey is IMOHLVMMMDBOAV-BNEJOLLZSA-N. The full InChI is InChI=1S/C19H23N3O19P4/c1-9-6-15(23)36-12-7-10(2-3-11(9)12)38-43(29,30)40-45(33,34)41-44(31,32)39-42(27,28)35-8-13-16(24)17(25)18(37-13)22-5-4-14(20)21-19(22)26/h2-7,13,16-18,24-25H,8H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,20,21,26)/t13-,16-,17-,18-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 721.29 g/mol, XLogP of 0.41, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 102334938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).