methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

C14H17N3O5 — CID 53382608

IUPACmethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1
InChIInChI=1S/C14H17N3O5/c1-21-13(19)6-9-2-3-10(12(8-18)22-9)17-14(20)11-7-15-4-5-16-11/h2-5,7,9-10,12,18H,6,8H2,1H3,(H,17,20)/t9-,10-,12+/m0/s1
InChIKeyFQIWODGEPNRAQM-JBLDHEPKSA-N
MW307.31 g/mol
LogP-0.55
Rot. Bonds5

About methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382608) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382608
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1
InChIInChI=1S/C14H17N3O5/c1-21-13(19)6-9-2-3-10(12(8-18)22-9)17-14(20)11-7-15-4-5-16-11/h2-5,7,9-10,12,18H,6,8H2,1H3,(H,17,20)/t9-,10-,12+/m0/s1
InChIKeyFQIWODGEPNRAQM-JBLDHEPKSA-N
XLogP-0.55
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382608) is methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is FQIWODGEPNRAQM-JBLDHEPKSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-21-13(19)6-9-2-3-10(12(8-18)22-9)17-14(20)11-7-15-4-5-16-11/h2-5,7,9-10,12,18H,6,8H2,1H3,(H,17,20)/t9-,10-,12+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 307.31 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(pyrazine-2-carbonylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).