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

C14H25N3O3S — CID 66549691

IUPAC(3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCCC3)O[C@@H]2S1
InChIInChI=1S/C14H25N3O3S/c1-2-15-14-17-10-12(19)11(18)9(20-13(10)21-14)7-16-8-5-3-4-6-8/h8-13,16,18-19H,2-7H2,1H3,(H,15,17)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyGDMGVYCYRUFVON-SYLRKERUSA-N
MW315.44 g/mol
LogP0.05
Rot. Bonds4

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

(3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549691) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-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-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549691
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCCC3)O[C@@H]2S1
InChIInChI=1S/C14H25N3O3S/c1-2-15-14-17-10-12(19)11(18)9(20-13(10)21-14)7-16-8-5-3-4-6-8/h8-13,16,18-19H,2-7H2,1H3,(H,15,17)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyGDMGVYCYRUFVON-SYLRKERUSA-N
XLogP0.05
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-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-[(cyclopentylamino)methyl]-2-(ethylamino)-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-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549691) is (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-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-[(cyclopentylamino)methyl]-2-(ethylamino)-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-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNC3CCCC3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is GDMGVYCYRUFVON-SYLRKERUSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-2-15-14-17-10-12(19)11(18)9(20-13(10)21-14)7-16-8-5-3-4-6-8/h8-13,16,18-19H,2-7H2,1H3,(H,15,17)/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 315.44 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-[(cyclopentylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).