3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione

C15H25N5O3 — CID 10268122

IUPAC3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@@H](O)CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O
InChIInChI=1S/C15H25N5O3/c1-10(21)6-3-4-8-20-13(22)11-12(18(2)15(20)23)17-14-16-7-5-9-19(11)14/h10-12,21H,3-9H2,1-2H3,(H,16,17)/t10-,11?,12?/m1/s1
InChIKeyMSDNLCQMMXKOQR-VOMCLLRMSA-N
MW323.40 g/mol
LogP-0.21
Rot. Bonds5

About 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione

3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10268122) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
PubChem CID10268122
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@@H](O)CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O
InChIInChI=1S/C15H25N5O3/c1-10(21)6-3-4-8-20-13(22)11-12(18(2)15(20)23)17-14-16-7-5-9-19(11)14/h10-12,21H,3-9H2,1-2H3,(H,16,17)/t10-,11?,12?/m1/s1
InChIKeyMSDNLCQMMXKOQR-VOMCLLRMSA-N
XLogP-0.21
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10981917, Example 163
CID 156907869
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 9838678
1-[(5S)-4,4-dideuterio-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 124098531
1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 170401978
2-[(5R)-5-hydroxyhexyl]-4,6-dimethyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9858392
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-5,9-dihydro-4H-purine-2,6,8-trione
CID 9926259
2-[(5R)-5-hydroxyhexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9944484
3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[7,8-a]pyrazine-2,4-dione
CID 9945079
6-acetyl-2-[(5S)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9946456
3-[(5R)-5-hydroxyhexyl]-1-methyl-5,7,8,9a-tetrahydro-4aH-purino[9,8-a]imidazole-2,4-dione
CID 9966414
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 9967007
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10154942

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione (CID 10268122) is 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione is C[C@@H](O)CCCCN1C(=O)C2C(NC3=NCCCN32)N(C)C1=O.
What is the InChIKey of 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MSDNLCQMMXKOQR-VOMCLLRMSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-10(21)6-3-4-8-20-13(22)11-12(18(2)15(20)23)17-14-16-7-5-9-19(11)14/h10-12,21H,3-9H2,1-2H3,(H,16,17)/t10-,11?,12?/m1/s1.
What are the key properties of 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione?
3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 323.40 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10268122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).