7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione

C14H23N5O3 — CID 156907869

IUPAC7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CCC[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C14H23N5O3/c1-18-12-11(13(21)17-14(18)22)19(8-16-12)7-3-4-9-10(20)5-2-6-15-9/h8-12,15,20H,2-7H2,1H3,(H,17,21,22)/t9-,10+,11?,12?/m1/s1
InChIKeyINHWPOKLRACYFN-QKEWWQLBSA-N
MW309.37 g/mol
LogP-0.90
Rot. Bonds4

About 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione

7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156907869) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID156907869
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CCC[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C14H23N5O3/c1-18-12-11(13(21)17-14(18)22)19(8-16-12)7-3-4-9-10(20)5-2-6-15-9/h8-12,15,20H,2-7H2,1H3,(H,17,21,22)/t9-,10+,11?,12?/m1/s1
InChIKeyINHWPOKLRACYFN-QKEWWQLBSA-N
XLogP-0.90
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156907869) is 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=CN2CCC[C@H]1NCCC[C@@H]1O.
What is the InChIKey of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is INHWPOKLRACYFN-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-18-12-11(13(21)17-14(18)22)19(8-16-12)7-3-4-9-10(20)5-2-6-15-9/h8-12,15,20H,2-7H2,1H3,(H,17,21,22)/t9-,10+,11?,12?/m1/s1.
What are the key properties of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).