1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C17H21N5O3 — CID 72697933

IUPAC1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-3-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-5-9-21(13)16)11-12-6-4-10-25-12/h1,12H,4-11H2,2H3
InChIKeyWQKHTVIZZFNQSY-UHFFFAOYSA-N
MW343.39 g/mol
LogP-0.08
Rot. Bonds3

About 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697933) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72697933
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-3-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-5-9-21(13)16)11-12-6-4-10-25-12/h1,12H,4-11H2,2H3
InChIKeyWQKHTVIZZFNQSY-UHFFFAOYSA-N
XLogP-0.08
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697933) is 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O.
What is the InChIKey of 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is WQKHTVIZZFNQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-5-9-21(13)16)11-12-6-4-10-25-12/h1,12H,4-11H2,2H3.
What are the key properties of 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 343.39 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(oxolan-2-ylmethyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).