9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C17H27N5O4 — CID 10270201

IUPAC9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC(=O)N1CCCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)O)C(=O)N1C
InChIInChI=1S/C17H27N5O4/c1-11(23)7-4-5-8-22-15(25)13-14(19(3)17(22)26)18-16-20(12(2)24)9-6-10-21(13)16/h11,13-14,23H,4-10H2,1-3H3/t11-,13?,14?/m1/s1
InChIKeyPRPLVBAAJLGHNV-LMWSTFAQSA-N
MW365.43 g/mol
LogP0.05
Rot. Bonds5

About 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 10270201) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID10270201
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC(=O)N1CCCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)O)C(=O)N1C
InChIInChI=1S/C17H27N5O4/c1-11(23)7-4-5-8-22-15(25)13-14(19(3)17(22)26)18-16-20(12(2)24)9-6-10-21(13)16/h11,13-14,23H,4-10H2,1-3H3/t11-,13?,14?/m1/s1
InChIKeyPRPLVBAAJLGHNV-LMWSTFAQSA-N
XLogP0.05
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
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-(4,5-Dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126752278
5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
CID 141439481
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
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[9,8-a]pyridine-2,4-dione
CID 9945035
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-[(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 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 10270201) is 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CC(=O)N1CCCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)O)C(=O)N1C.
What is the InChIKey of 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PRPLVBAAJLGHNV-LMWSTFAQSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-11(23)7-4-5-8-22-15(25)13-14(19(3)17(22)26)18-16-20(12(2)24)9-6-10-21(13)16/h11,13-14,23H,4-10H2,1-3H3/t11-,13?,14?/m1/s1.
What are the key properties of 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 365.43 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-3-[(5R)-5-hydroxyhexyl]-1-methyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 10270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).