[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C18H24N4O12P2 — CID 122661479

About [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 122661479) has the molecular formula C18H24N4O12P2 and a molecular weight of 550.35 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 122661479
• Molecular Formula: C18H24N4O12P2
• Molecular Weight: 550.35 g/mol
• Exact Mass: 550.09
• IUPAC Name: [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CN1N=C(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c2=O)C2C=CC=CC21
• InChI: InChI=1S/C18H24N4O12P2/c1-20-12-5-3-2-4-10(12)11(19-20)8-22-14(23)6-7-21(18(22)26)17-16(25)15(24)13(33-17)9-32-36(30,31)34-35(27,28)29/h2-7,10,12-13,15-17,24-25H,8-9H2,1H3,(H,30,31)(H2,27,28,29)/t10?,12?,13-,15?,16+,17-/m1/s1
• InChIKey: DVNCQNFUSHDSOR-RERYJKCISA-N
• XLogP: -1.73
• TPSA: 222.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.35
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 122661479) is [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is CN1N=C(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c2=O)C2C=CC=CC21.

What is the InChIKey of [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is DVNCQNFUSHDSOR-RERYJKCISA-N. The full InChI is InChI=1S/C18H24N4O12P2/c1-20-12-5-3-2-4-10(12)11(19-20)8-22-14(23)6-7-21(18(22)26)17-16(25)15(24)13(33-17)9-32-36(30,31)34-35(27,28)29/h2-7,10,12-13,15-17,24-25H,8-9H2,1H3,(H,30,31)(H2,27,28,29)/t10?,12?,13-,15?,16+,17-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 550.35 g/mol, XLogP of -1.73, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methyl-3a,7a-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 122661479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).