[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C12H19N5O6 — CID 70200589

IUPAC[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(OC(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H19N5O6/c1-5(18)15-8-6(16-11(13)14)4-7(23-12(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
InChIKeyITSMFXQCLRQUQD-NBEYISGCSA-N
MW329.31 g/mol
LogP-1.84
Rot. Bonds4

About [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200589) has the molecular formula C12H19N5O6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200589
Molecular FormulaC12H19N5O6
Molecular Weight329.31 g/mol
Exact Mass329.13
IUPAC Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(OC(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C12H19N5O6/c1-5(18)15-8-6(16-11(13)14)4-7(23-12(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
InChIKeyITSMFXQCLRQUQD-NBEYISGCSA-N
XLogP-1.84
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200589) is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(OC(=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-yl] hydrogen carbonate?
The InChIKey is ITSMFXQCLRQUQD-NBEYISGCSA-N. The full InChI is InChI=1S/C12H19N5O6/c1-5(18)15-8-6(16-11(13)14)4-7(23-12(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-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 329.31 g/mol, XLogP of -1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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-yl] hydrogen carbonate is sourced from PubChem (CID 70200589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).