(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C10H16N4O3 — CID 28966430

IUPAC(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)[C@@H]2[C@H](N=CN2CCCO)N(C)C1=O
InChIInChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyPJKXZFSJQOSIMO-JGVFFNPUSA-N
MW240.26 g/mol
LogP-1.07
Rot. Bonds3

About (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione

(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 28966430) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID28966430
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)[C@@H]2[C@H](N=CN2CCCO)N(C)C1=O
InChIInChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyPJKXZFSJQOSIMO-JGVFFNPUSA-N
XLogP-1.07
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 9838678
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
1-[(5S)-4,4-dideuterio-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 124098531
1,3-Dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 129289588
1,3-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 141881480
Ethane;7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 145541339
1,3,7-Tri(propan-2-yl)-4,5-dihydropurine-2,6-dione
CID 149503212

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 28966430) is (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)[C@@H]2[C@H](N=CN2CCCO)N(C)C1=O.
What is the InChIKey of (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is PJKXZFSJQOSIMO-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6-8,15H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 240.26 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 28966430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).