[(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid

C13H24N3O14P3 — CID 163598997

About [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid

[(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid (PubChem CID 163598997) has the molecular formula C13H24N3O14P3 and a molecular weight of 539.26 g/mol. Its IUPAC name is [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
• PubChem CID: 163598997
• Molecular Formula: C13H24N3O14P3
• Molecular Weight: 539.26 g/mol
• Exact Mass: 539.05
• IUPAC Name: [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
• SMILES: C[C@@H](P(=O)(O)OC[C@H]1OC(N2C=C[C@@H](C)C(=NO)NC2=O)C(O)[C@@H]1O)P(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C13H24N3O14P3/c1-6-3-4-16(13(19)14-11(6)15-20)12-10(18)9(17)8(29-12)5-28-31(21,22)7(2)32(23,24)30-33(25,26)27/h3-4,6-10,12,17-18,20H,5H2,1-2H3,(H,21,22)(H,23,24)(H,14,15,19)(H2,25,26,27)/t6-,7+,8-,9-,10?,12?/m1/s1
• InChIKey: GVZDYJDUTLCOOI-HTMQMQGDSA-N
• XLogP: -0.76
• TPSA: 265.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.26
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The IUPAC name of [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid (CID 163598997) is [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid.

What is the SMILES notation for [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The canonical SMILES for [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid is C[C@@H](P(=O)(O)OC[C@H]1OC(N2C=C[C@@H](C)C(=NO)NC2=O)C(O)[C@@H]1O)P(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

The InChIKey is GVZDYJDUTLCOOI-HTMQMQGDSA-N. The full InChI is InChI=1S/C13H24N3O14P3/c1-6-3-4-16(13(19)14-11(6)15-20)12-10(18)9(17)8(29-12)5-28-31(21,22)7(2)32(23,24)30-33(25,26)27/h3-4,6-10,12,17-18,20H,5H2,1-2H3,(H,21,22)(H,23,24)(H,14,15,19)(H2,25,26,27)/t6-,7+,8-,9-,10?,12?/m1/s1.

What are the key properties of [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid?

[(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid has a molecular weight of 539.26 g/mol, XLogP of -0.76, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid is sourced from PubChem (CID 163598997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).