(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C8H12N2O3S — CID 69083611

IUPAC(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H]1O[C@@H]2SC(N)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12N2O3S/c1-2-3-5(11)6(12)4-7(13-3)14-8(9)10-4/h2-7,11-12H,1H2,(H2,9,10)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyNMKRQPWXOLZFFD-NYMZXIIRSA-N
MW216.26 g/mol
LogP-0.95
Rot. Bonds1

About (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69083611) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69083611
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H]1O[C@@H]2SC(N)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12N2O3S/c1-2-3-5(11)6(12)4-7(13-3)14-8(9)10-4/h2-7,11-12H,1H2,(H2,9,10)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyNMKRQPWXOLZFFD-NYMZXIIRSA-N
XLogP-0.95
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69083611) is (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C[C@H]1O[C@@H]2SC(N)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is NMKRQPWXOLZFFD-NYMZXIIRSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-3-5(11)6(12)4-7(13-3)14-8(9)10-4/h2-7,11-12H,1H2,(H2,9,10)/t3-,4-,5-,6-,7-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 216.26 g/mol, XLogP of -0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-amino-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).