5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O4S2 — CID 77138825

IUPAC5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCC1OC2SC(NC3CCSC3)=NC2C(O)C1O
InChIInChI=1S/C11H18N2O4S2/c14-3-6-8(15)9(16)7-10(17-6)19-11(13-7)12-5-1-2-18-4-5/h5-10,14-16H,1-4H2,(H,12,13)
InChIKeyIDBPKVCUXYQKID-UHFFFAOYSA-N
MW306.41 g/mol
LogP-1.01
Rot. Bonds2

About 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 77138825) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID77138825
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCC1OC2SC(NC3CCSC3)=NC2C(O)C1O
InChIInChI=1S/C11H18N2O4S2/c14-3-6-8(15)9(16)7-10(17-6)19-11(13-7)12-5-1-2-18-4-5/h5-10,14-16H,1-4H2,(H,12,13)
InChIKeyIDBPKVCUXYQKID-UHFFFAOYSA-N
XLogP-1.01
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(3-hydroxypropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551359
(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 67205143
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]but-2-enamide
CID 78046962
(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152366
(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66549508
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
(5R,6S,7R,7aR)-2-heptyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 101088188

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 77138825) is 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is OCC1OC2SC(NC3CCSC3)=NC2C(O)C1O.
What is the InChIKey of 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is IDBPKVCUXYQKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c14-3-6-8(15)9(16)7-10(17-6)19-11(13-7)12-5-1-2-18-4-5/h5-10,14-16H,1-4H2,(H,12,13).
What are the key properties of 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 306.41 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 77138825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).