(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H22N4O7 — CID 71434239

About (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71434239) has the molecular formula C13H22N4O7 and a molecular weight of 349.36 g/mol. Its IUPAC name is (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 71434239
• Molecular Formula: C13H22N4O7
• Molecular Weight: 349.36 g/mol
• Exact Mass: 349.17
• IUPAC Name: (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: [2H]C([2H])([2H])O[C@H](C(O)CO)C1OC(C(=O)O)=C[C@H](N=C(N)N)C1NC(C)=O
• InChI: InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7?,9?,10+,11?/m0/s1/i2D3
• InChIKey: QNRRHYPPQFELSF-PTZYFUDMSA-N
• XLogP: -3.13
• TPSA: 189.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.36
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71434239) is (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is [2H]C([2H])([2H])O[C@H](C(O)CO)C1OC(C(=O)O)=C[C@H](N=C(N)N)C1NC(C)=O.

What is the InChIKey of (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is QNRRHYPPQFELSF-PTZYFUDMSA-N. The full InChI is InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7?,9?,10+,11?/m0/s1/i2D3.

What are the key properties of (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of -3.13, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71434239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).