2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal

C11H16N4O6 — CID 174776645

IUPAC2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal
SMILESCOc1ncc2[nH]cnc2n1.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C6H6N4O.C5H10O5/c1-11-6-7-2-4-5(10-6)9-3-8-4;6-1-3(8)5(10)4(9)2-7/h2-3H,1H3,(H,7,8,9,10);1,3-5,7-10H,2H2
InChIKeyYGMZEFLJXNAJEE-UHFFFAOYSA-N
MW300.27 g/mol
LogP-2.38
Rot. Bonds5

About 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal

2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal (PubChem CID 174776645) has the molecular formula C11H16N4O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal
PubChem CID174776645
Molecular FormulaC11H16N4O6
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal
SMILESCOc1ncc2[nH]cnc2n1.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C6H6N4O.C5H10O5/c1-11-6-7-2-4-5(10-6)9-3-8-4;6-1-3(8)5(10)4(9)2-7/h2-3H,1H3,(H,7,8,9,10);1,3-5,7-10H,2H2
InChIKeyYGMZEFLJXNAJEE-UHFFFAOYSA-N
XLogP-2.38
TPSA161.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal?
The IUPAC name of 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal (CID 174776645) is 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal is COc1ncc2[nH]cnc2n1.O=CC(O)C(O)C(O)CO.
What is the InChIKey of 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal?
The InChIKey is YGMZEFLJXNAJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O.C5H10O5/c1-11-6-7-2-4-5(10-6)9-3-8-4;6-1-3(8)5(10)4(9)2-7/h2-3H,1H3,(H,7,8,9,10);1,3-5,7-10H,2H2.
What are the key properties of 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal?
2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal has a molecular weight of 300.27 g/mol, XLogP of -2.38, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7H-purine;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174776645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).