(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C11H18N4O8 — CID 5271915

About (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 5271915) has the molecular formula C11H18N4O8 and a molecular weight of 334.29 g/mol. Its IUPAC name is (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 5271915
• Molecular Formula: C11H18N4O8
• Molecular Weight: 334.29 g/mol
• Exact Mass: 334.11
• IUPAC Name: (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: NC(N)=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)O
• InChI: InChI=1S/C11H18N4O8/c12-10(13)14-3-1-5(9(19)20)23-8(6(3)15-11(21)22)7(18)4(17)2-16/h1,3-4,6-8,15-18H,2H2,(H,19,20)(H,21,22)(H4,12,13,14)/t3-,4+,6+,7+,8+/m0/s1
• InChIKey: AGQRQXUPOUMLCN-LRGKAINGSA-N
• XLogP: -3.65
• TPSA: 220.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.29
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	8
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 (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 5271915) is (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is NC(N)=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)O.

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

The InChIKey is AGQRQXUPOUMLCN-LRGKAINGSA-N. The full InChI is InChI=1S/C11H18N4O8/c12-10(13)14-3-1-5(9(19)20)23-8(6(3)15-11(21)22)7(18)4(17)2-16/h1,3-4,6-8,15-18H,2H2,(H,19,20)(H,21,22)(H4,12,13,14)/t3-,4+,6+,7+,8+/m0/s1.

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

(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of -3.65, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 5271915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).