6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one

C12H17N5O4 — CID 167633892

IUPAC6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one
SMILESCOc1nc(N)c2[nH]c(OCCCCC(=O)CO)nc2n1
InChIInChI=1S/C12H17N5O4/c1-20-11-15-9(13)8-10(16-11)17-12(14-8)21-5-3-2-4-7(19)6-18/h18H,2-6H2,1H3,(H3,13,14,15,16,17)
InChIKeyXMEGVUKOCZZACC-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.05
Rot. Bonds8

About 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one

6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one (PubChem CID 167633892) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one.

Molecular Properties

Compound Name6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one
PubChem CID167633892
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one
SMILESCOc1nc(N)c2[nH]c(OCCCCC(=O)CO)nc2n1
InChIInChI=1S/C12H17N5O4/c1-20-11-15-9(13)8-10(16-11)17-12(14-8)21-5-3-2-4-7(19)6-18/h18H,2-6H2,1H3,(H3,13,14,15,16,17)
InChIKeyXMEGVUKOCZZACC-UHFFFAOYSA-N
XLogP0.05
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one?
The IUPAC name of 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one (CID 167633892) is 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one.
What is the SMILES notation for 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one?
The canonical SMILES for 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one is COc1nc(N)c2[nH]c(OCCCCC(=O)CO)nc2n1.
What is the InChIKey of 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one?
The InChIKey is XMEGVUKOCZZACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-20-11-15-9(13)8-10(16-11)17-12(14-8)21-5-3-2-4-7(19)6-18/h18H,2-6H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one?
6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one has a molecular weight of 295.30 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-amino-2-methoxy-7H-purin-8-yl)oxy]-1-hydroxyhexan-2-one is sourced from PubChem (CID 167633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).