(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H16N6O3 — CID 101208829

IUPAC(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESNc1ncnc2c1ncn2CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H16N6O3/c17-13-12-14(19-6-18-13)21(7-20-12)4-1-5-22-15(23)10-8-2-3-9(25-8)11(10)16(22)24/h2-3,6-11H,1,4-5H2,(H2,17,18,19)/t8-,9+,10-,11+
InChIKeyYIHSLCYBFWYQGV-DTIDVZRVSA-N
MW340.34 g/mol
LogP-0.26
Rot. Bonds4

About (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 101208829) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID101208829
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESNc1ncnc2c1ncn2CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H16N6O3/c17-13-12-14(19-6-18-13)21(7-20-12)4-1-5-22-15(23)10-8-2-3-9(25-8)11(10)16(22)24/h2-3,6-11H,1,4-5H2,(H2,17,18,19)/t8-,9+,10-,11+
InChIKeyYIHSLCYBFWYQGV-DTIDVZRVSA-N
XLogP-0.26
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

4-[3-(6-aminopurin-9-yl)propyl]morpholine-3,5-dione
CID 66424528
1-[3-(6-aminopurin-9-yl)propyl]pyrimidin-2-one
CID 66424327
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
9-pent-4-ynylpurin-6-amine
CID 91098853
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
9-[3-(4-methylpiperazin-1-yl)propyl]purin-6-amine
CID 62898747
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 101208829) is (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Nc1ncnc2c1ncn2CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YIHSLCYBFWYQGV-DTIDVZRVSA-N. The full InChI is InChI=1S/C16H16N6O3/c17-13-12-14(19-6-18-13)21(7-20-12)4-1-5-22-15(23)10-8-2-3-9(25-8)11(10)16(22)24/h2-3,6-11H,1,4-5H2,(H2,17,18,19)/t8-,9+,10-,11+.
What are the key properties of (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 340.34 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 101208829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).