[(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C22H25N3O12P2 — CID 153318928

About [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 153318928) has the molecular formula C22H25N3O12P2 and a molecular weight of 585.40 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 153318928
• Molecular Formula: C22H25N3O12P2
• Molecular Weight: 585.40 g/mol
• Exact Mass: 585.09
• IUPAC Name: [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Cc1c(-c2ccccc2)ccnc1Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)c1=O
• InChI: InChI=1S/C22H25N3O12P2/c1-13-15(14-5-3-2-4-6-14)7-9-23-16(13)11-25-18(26)8-10-24(22(25)29)21-20(28)19(27)17(36-21)12-35-39(33,34)37-38(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H,33,34)(H2,30,31,32)/t17-,19?,20?,21-/m1/s1
• InChIKey: JQHHCLDJGAMPGG-WYNBGMTASA-N
• XLogP: 0.27
• TPSA: 219.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.40
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 153318928) is [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is Cc1c(-c2ccccc2)ccnc1Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)c1=O.

What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is JQHHCLDJGAMPGG-WYNBGMTASA-N. The full InChI is InChI=1S/C22H25N3O12P2/c1-13-15(14-5-3-2-4-6-14)7-9-23-16(13)11-25-18(26)8-10-24(22(25)29)21-20(28)19(27)17(36-21)12-35-39(33,34)37-38(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H,33,34)(H2,30,31,32)/t17-,19?,20?,21-/m1/s1.

What are the key properties of [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 585.40 g/mol, XLogP of 0.27, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 153318928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).