[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20N3O15P3 — CID 174112588

About [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174112588) has the molecular formula C11H20N3O15P3 and a molecular weight of 527.21 g/mol. Its IUPAC name is [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174112588
• Molecular Formula: C11H20N3O15P3
• Molecular Weight: 527.21 g/mol
• Exact Mass: 527.01
• IUPAC Name: [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CNCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H20N3O15P3/c1-12-4-14-2-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,6-9,12,15-16H,3-4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7?,8?,9+/m1/s1
• InChIKey: FZAIRZVKVSFWRH-KHONBHQKSA-N
• XLogP: -2.78
• TPSA: 276.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.21
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
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,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174112588) is [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FZAIRZVKVSFWRH-KHONBHQKSA-N. The full InChI is InChI=1S/C11H20N3O15P3/c1-12-4-14-2-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,6-9,12,15-16H,3-4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7?,8?,9+/m1/s1.

What are the key properties of [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 527.21 g/mol, XLogP of -2.78, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174112588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).