[(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C11H24N2O13P2 — CID 124919031

About [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 124919031) has the molecular formula C11H24N2O13P2 and a molecular weight of 454.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 124919031
• Molecular Formula: C11H24N2O13P2
• Molecular Weight: 454.26 g/mol
• Exact Mass: 454.08
• IUPAC Name: [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CO[C@@H]1CN(C)[C@H](O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C11H24N2O13P2/c1-12-3-5(23-2)9(16)13(11(12)17)10-8(15)7(14)6(25-10)4-24-28(21,22)26-27(18,19)20/h5-11,14-17H,3-4H2,1-2H3,(H,21,22)(H2,18,19,20)/t5-,6-,7-,8-,9-,10-,11+/m1/s1
• InChIKey: IVDFBLDOBYDKDL-BAGIKHCGSA-N
• XLogP: -3.48
• TPSA: 219.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.26
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 124919031) is [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CO[C@@H]1CN(C)[C@H](O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is IVDFBLDOBYDKDL-BAGIKHCGSA-N. The full InChI is InChI=1S/C11H24N2O13P2/c1-12-3-5(23-2)9(16)13(11(12)17)10-8(15)7(14)6(25-10)4-24-28(21,22)26-27(18,19)20/h5-11,14-17H,3-4H2,1-2H3,(H,21,22)(H2,18,19,20)/t5-,6-,7-,8-,9-,10-,11+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 454.26 g/mol, XLogP of -3.48, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[(2S,5R,6R)-2,6-dihydroxy-5-methoxy-3-methyl-1,3-diazinan-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 124919031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).