1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione

C12H18N4O3 — CID 58164546

IUPAC1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione
SMILESC[C@@H](O)CCCCn1c(=O)c2c(n(C)c1=O)=NCN=2
InChIInChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h8,17H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMGQRENUSSWVDKH-MRVPVSSYSA-N
MW266.30 g/mol
LogP-1.69
Rot. Bonds5

About 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione

1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione (PubChem CID 58164546) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione
PubChem CID58164546
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione
SMILESC[C@@H](O)CCCCn1c(=O)c2c(n(C)c1=O)=NCN=2
InChIInChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h8,17H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMGQRENUSSWVDKH-MRVPVSSYSA-N
XLogP-1.69
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione?
The IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione (CID 58164546) is 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione.
What is the SMILES notation for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione?
The canonical SMILES for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione is C[C@@H](O)CCCCn1c(=O)c2c(n(C)c1=O)=NCN=2.
What is the InChIKey of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione?
The InChIKey is MGQRENUSSWVDKH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h8,17H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione?
1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of -1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxyhexyl]-3-methyl-8H-purine-2,6-dione is sourced from PubChem (CID 58164546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).