(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C16H18N2O4S — CID 122377964

IUPAC(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@@H]2SC(Cc3c[nH]c4ccccc34)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H18N2O4S/c19-7-11-14(20)15(21)13-16(22-11)23-12(18-13)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-21H,5,7H2/t11-,13-,14-,15-,16-/m1/s1
InChIKeyCVLWXPGQHSKERJ-JPIRQXTESA-N
MW334.40 g/mol
LogP0.66
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 122377964) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID122377964
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@@H]2SC(Cc3c[nH]c4ccccc34)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H18N2O4S/c19-7-11-14(20)15(21)13-16(22-11)23-12(18-13)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-21H,5,7H2/t11-,13-,14-,15-,16-/m1/s1
InChIKeyCVLWXPGQHSKERJ-JPIRQXTESA-N
XLogP0.66
TPSA98.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

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CID 101088188
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(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
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CID 24808478
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 122377964) is (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is OC[C@H]1O[C@@H]2SC(Cc3c[nH]c4ccccc34)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CVLWXPGQHSKERJ-JPIRQXTESA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-7-11-14(20)15(21)13-16(22-11)23-12(18-13)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-21H,5,7H2/t11-,13-,14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 334.40 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 122377964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).