3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate

C12H22N4O8 — CID 53398652

IUPAC3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
SMILESCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO.O
InChIInChI=1S/C12H20N4O7.H2O/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);1H2
InChIKeyOELRRAURPSTFEX-UHFFFAOYSA-N
MW350.33 g/mol
LogP-4.61
Rot. Bonds6

About 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate

3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate (PubChem CID 53398652) has the molecular formula C12H22N4O8 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate.

Molecular Properties

Compound Name3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
PubChem CID53398652
Molecular FormulaC12H22N4O8
Molecular Weight350.33 g/mol
Exact Mass350.14
IUPAC Name3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
SMILESCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO.O
InChIInChI=1S/C12H20N4O7.H2O/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);1H2
InChIKeyOELRRAURPSTFEX-UHFFFAOYSA-N
XLogP-4.61
TPSA232.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 5-4.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate?
The IUPAC name of 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate (CID 53398652) is 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate.
What is the SMILES notation for 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate?
The canonical SMILES for 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate is CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO.O.
What is the InChIKey of 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate?
The InChIKey is OELRRAURPSTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7.H2O/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);1H2.
What are the key properties of 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate?
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate has a molecular weight of 350.33 g/mol, XLogP of -4.61, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate is sourced from PubChem (CID 53398652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).