(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C10H16N2O3S — CID 69082603

IUPAC(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16N2O3S/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5/h5-9,13-14H,1H2,2-3H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyREAGMEBVSDDGTQ-SYHAXYEDSA-N
MW244.32 g/mol
LogP-0.30
Rot. Bonds1

About (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69082603) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-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-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69082603
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C(C)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16N2O3S/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5/h5-9,13-14H,1H2,2-3H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyREAGMEBVSDDGTQ-SYHAXYEDSA-N
XLogP-0.30
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-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-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69082603) is (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-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-(methylamino)-5-prop-1-en-2-yl-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-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C(C)[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is REAGMEBVSDDGTQ-SYHAXYEDSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-4(2)8-7(14)6(13)5-9(15-8)16-10(11-3)12-5/h5-9,13-14H,1H2,2-3H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 244.32 g/mol, XLogP of -0.30, 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-(methylamino)-5-prop-1-en-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).