(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol

C18H22N3O8P — CID 163442590

About (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol (PubChem CID 163442590) has the molecular formula C18H22N3O8P and a molecular weight of 439.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol
• PubChem CID: 163442590
• Molecular Formula: C18H22N3O8P
• Molecular Weight: 439.36 g/mol
• Exact Mass: 439.11
• IUPAC Name: (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol
• SMILES: C=C(N)c1ncn([C@@H]2O[C@H](COP3(=O)OCc4ccccc4CO3)[C@@H](O)[C@H]2O)c1O
• InChI: InChI=1S/C18H22N3O8P/c1-10(19)14-17(24)21(9-20-14)18-16(23)15(22)13(29-18)8-28-30(25)26-6-11-4-2-3-5-12(11)7-27-30/h2-5,9,13,15-16,18,22-24H,1,6-8,19H2/t13-,15-,16-,18-/m1/s1
• InChIKey: IVXWJKULSWUUAQ-GFOCRRMGSA-N
• XLogP: 1.01
• TPSA: 158.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.36
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
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,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol (CID 163442590) is (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol is C=C(N)c1ncn([C@@H]2O[C@H](COP3(=O)OCc4ccccc4CO3)[C@@H](O)[C@H]2O)c1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol?

The InChIKey is IVXWJKULSWUUAQ-GFOCRRMGSA-N. The full InChI is InChI=1S/C18H22N3O8P/c1-10(19)14-17(24)21(9-20-14)18-16(23)15(22)13(29-18)8-28-30(25)26-6-11-4-2-3-5-12(11)7-27-30/h2-5,9,13,15-16,18,22-24H,1,6-8,19H2/t13-,15-,16-,18-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol has a molecular weight of 439.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 163442590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).