(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C13H20N4O2 — CID 72856574

IUPAC(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1nc(N)cc(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C13H20N4O2/c1-7-15-12(14)4-13(16-7)17-5-8-2-10(18)11(19)3-9(8)6-17/h4,8-11,18-19H,2-3,5-6H2,1H3,(H2,14,15,16)/t8-,9+,10+,11-
InChIKeySMHPDFPOPRVMTQ-CKIJPRSSSA-N
MW264.33 g/mol
LogP-0.06
Rot. Bonds1

About (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 72856574) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID72856574
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1nc(N)cc(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C13H20N4O2/c1-7-15-12(14)4-13(16-7)17-5-8-2-10(18)11(19)3-9(8)6-17/h4,8-11,18-19H,2-3,5-6H2,1H3,(H2,14,15,16)/t8-,9+,10+,11-
InChIKeySMHPDFPOPRVMTQ-CKIJPRSSSA-N
XLogP-0.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 72856574) is (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cc1nc(N)cc(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is SMHPDFPOPRVMTQ-CKIJPRSSSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-7-15-12(14)4-13(16-7)17-5-8-2-10(18)11(19)3-9(8)6-17/h4,8-11,18-19H,2-3,5-6H2,1H3,(H2,14,15,16)/t8-,9+,10+,11-.
What are the key properties of (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 264.33 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-2-(6-amino-2-methylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 72856574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).