(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

C10H18N2O5S — CID 66551359

IUPAC(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
SMILESOCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H18N2O5S/c13-3-1-2-11-10-12-6-8(16)7(15)5(4-14)17-9(6)18-10/h5-9,13-16H,1-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyOQQVMWFOWPVBQP-JGKVKWKGSA-N
MW278.33 g/mol
LogP-2.13
Rot. Bonds4

About (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

(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 (PubChem CID 66551359) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66551359
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(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
SMILESOCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C10H18N2O5S/c13-3-1-2-11-10-12-6-8(16)7(15)5(4-14)17-9(6)18-10/h5-9,13-16H,1-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyOQQVMWFOWPVBQP-JGKVKWKGSA-N
XLogP-2.13
TPSA114.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
5-(hydroxymethyl)-2-(thiolan-3-ylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138825
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-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
CID 77138914
(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,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69086195
(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
[2-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 122608474

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is OQQVMWFOWPVBQP-JGKVKWKGSA-N. The full InChI is InChI=1S/C10H18N2O5S/c13-3-1-2-11-10-12-6-8(16)7(15)5(4-14)17-9(6)18-10/h5-9,13-16H,1-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 278.33 g/mol, XLogP of -2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66551359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).