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

C9H14N4O4 — CID 10354365

IUPAC(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1COC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C9H14N4O4/c1-4(14)12-6-3-17-7(8(15)16)2-5(6)13-9(10)11/h2,5-6H,3H2,1H3,(H,12,14)(H,15,16)(H4,10,11,13)/t5-,6-/m0/s1
InChIKeyRHCZMDUFTTZXEB-WDSKDSINSA-N
MW242.24 g/mol
LogP-1.87
Rot. Bonds3

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

(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10354365) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10354365
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1COC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C9H14N4O4/c1-4(14)12-6-3-17-7(8(15)16)2-5(6)13-9(10)11/h2,5-6H,3H2,1H3,(H,12,14)(H,15,16)(H4,10,11,13)/t5-,6-/m0/s1
InChIKeyRHCZMDUFTTZXEB-WDSKDSINSA-N
XLogP-1.87
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10354365) is (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1COC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RHCZMDUFTTZXEB-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4(14)12-6-3-17-7(8(15)16)2-5(6)13-9(10)11/h2,5-6H,3H2,1H3,(H,12,14)(H,15,16)(H4,10,11,13)/t5-,6-/m0/s1.
What are the key properties of (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of -1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10354365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).