(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19N5O5 — CID 505937

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1
InChIKeyQYYCFCXQJFGQJQ-NBEYISGCSA-N
MW313.31 g/mol
LogP-2.41
Rot. Bonds4

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505937) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505937
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1
InChIKeyQYYCFCXQJFGQJQ-NBEYISGCSA-N
XLogP-2.41
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-2.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505937) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QYYCFCXQJFGQJQ-NBEYISGCSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of -2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).