[[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17N2O14P3 — CID 162468647

About [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 162468647) has the molecular formula C11H17N2O14P3 and a molecular weight of 494.18 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 162468647
• Molecular Formula: C11H17N2O14P3
• Molecular Weight: 494.18 g/mol
• Exact Mass: 493.99
• IUPAC Name: [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@H]2[C@H](O)[C@H](O)C3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
• InChI: InChI=1S/C11H17N2O14P3/c14-6-1-2-13(10(17)12-6)7-5-3-11(5,9(16)8(7)15)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5,7-9,15-16H,3-4H2,(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20)/t5-,7-,8+,9+,11?/m1/s1
• InChIKey: XWFVJTIKQWQNID-LTRVINQGSA-N
• XLogP: -1.84
• TPSA: 255.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.18
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 162468647) is [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@H]2[C@H](O)[C@H](O)C3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XWFVJTIKQWQNID-LTRVINQGSA-N. The full InChI is InChI=1S/C11H17N2O14P3/c14-6-1-2-13(10(17)12-6)7-5-3-11(5,9(16)8(7)15)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5,7-9,15-16H,3-4H2,(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20)/t5-,7-,8+,9+,11?/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 494.18 g/mol, XLogP of -1.84, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 162468647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).