9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione

C13H22N4O3 — CID 69047176

IUPAC9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione
SMILESC[C@@H](O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-8-15(2)10-11(19)14-13(20)16(3)12(10)17/h9,18H,4-8H2,1-3H3,(H,14,19,20)/t9-/m1/s1
InChIKeyXGRAVTLKRVPBKR-SECBINFHSA-N
MW282.34 g/mol
LogP-0.16
Rot. Bonds5

About 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione

9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 69047176) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID69047176
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione
SMILESC[C@@H](O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-8-15(2)10-11(19)14-13(20)16(3)12(10)17/h9,18H,4-8H2,1-3H3,(H,14,19,20)/t9-/m1/s1
InChIKeyXGRAVTLKRVPBKR-SECBINFHSA-N
XLogP-0.16
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.16
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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Frequently Asked Questions

What is the IUPAC name of 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione (CID 69047176) is 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione is C[C@@H](O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is XGRAVTLKRVPBKR-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-8-15(2)10-11(19)14-13(20)16(3)12(10)17/h9,18H,4-8H2,1-3H3,(H,14,19,20)/t9-/m1/s1.
What are the key properties of 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione?
9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 282.34 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 69047176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).