[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

C9H15IN2O12P2 — CID 77282564

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 77282564) has the molecular formula C9H15IN2O12P2 and a molecular weight of 532.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 77282564
• Molecular Formula: C9H15IN2O12P2
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.91
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=C1NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)CC1I
• InChI: InChI=1S/C9H15IN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h3-6,8,13-14H,1-2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t3?,4-,5-,6-,8-/m1/s1
• InChIKey: FOUCRNZORJFALI-NLQUXFCRSA-N
• XLogP: -1.99
• TPSA: 212.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 77282564) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is O=C1NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)CC1I.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is FOUCRNZORJFALI-NLQUXFCRSA-N. The full InChI is InChI=1S/C9H15IN2O12P2/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(23-8)2-22-26(20,21)24-25(17,18)19/h3-6,8,13-14H,1-2H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/t3?,4-,5-,6-,8-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 532.07 g/mol, XLogP of -1.99, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 77282564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).