9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione

C11H16N4O6 — CID 18371135

IUPAC9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
SMILESCN1CN(C2OC(CO)C(O)C2O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C11H16N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h4,6-7,10,16-18H,2-3H2,1H3,(H2,12,13,19,20)
InChIKeyZWRGMXWESDHQBQ-UHFFFAOYSA-N
MW300.27 g/mol
LogP-3.28
Rot. Bonds2

About 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione (PubChem CID 18371135) has the molecular formula C11H16N4O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
PubChem CID18371135
Molecular FormulaC11H16N4O6
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
SMILESCN1CN(C2OC(CO)C(O)C2O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C11H16N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h4,6-7,10,16-18H,2-3H2,1H3,(H2,12,13,19,20)
InChIKeyZWRGMXWESDHQBQ-UHFFFAOYSA-N
XLogP-3.28
TPSA142.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-3.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione?
The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione (CID 18371135) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione.
What is the SMILES notation for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione?
The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione is CN1CN(C2OC(CO)C(O)C2O)c2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione?
The InChIKey is ZWRGMXWESDHQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h4,6-7,10,16-18H,2-3H2,1H3,(H2,12,13,19,20).
What are the key properties of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione?
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione has a molecular weight of 300.27 g/mol, XLogP of -3.28, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 18371135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).