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

C10H18N2O3S — CID 59153303

IUPAC(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1
InChIInChI=1S/C10H18N2O3S/c1-2-3-6-12-7-9(14)8(13)5(4-11)15-10(7)16-6/h5,7-10,13-14H,2-4,11H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKeyCUVAWNKJFBSYNG-QXOHVQIXSA-N
MW246.33 g/mol
LogP-0.29
Rot. Bonds3

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

(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 59153303) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-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)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID59153303
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1
InChIInChI=1S/C10H18N2O3S/c1-2-3-6-12-7-9(14)8(13)5(4-11)15-10(7)16-6/h5,7-10,13-14H,2-4,11H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKeyCUVAWNKJFBSYNG-QXOHVQIXSA-N
XLogP-0.29
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-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)-5-(aminomethyl)-2-propyl-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)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 59153303) is (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-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)-5-(aminomethyl)-2-propyl-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)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CUVAWNKJFBSYNG-QXOHVQIXSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-2-3-6-12-7-9(14)8(13)5(4-11)15-10(7)16-6/h5,7-10,13-14H,2-4,11H2,1H3/t5-,7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 246.33 g/mol, XLogP of -0.29, 3 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)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 59153303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).