[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid

C12H15N5O5 — CID 137365459

IUPAC[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid
SMILESCn1c(C(NC(=O)O)C2COC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H15N5O5/c1-16-7-9(17(2)11(19)15-10(7)18)14-8(16)6(13-12(20)21)5-3-22-4-5/h5-6,13H,3-4H2,1-2H3,(H,20,21)(H,15,18,19)
InChIKeyQOQGUOFXQBEOSG-UHFFFAOYSA-N
MW309.28 g/mol
LogP-1.08
Rot. Bonds3

About [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid

[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid (PubChem CID 137365459) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid
PubChem CID137365459
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid
SMILESCn1c(C(NC(=O)O)C2COC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H15N5O5/c1-16-7-9(17(2)11(19)15-10(7)18)14-8(16)6(13-12(20)21)5-3-22-4-5/h5-6,13H,3-4H2,1-2H3,(H,20,21)(H,15,18,19)
InChIKeyQOQGUOFXQBEOSG-UHFFFAOYSA-N
XLogP-1.08
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid?
The IUPAC name of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid (CID 137365459) is [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid.
What is the SMILES notation for [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid?
The canonical SMILES for [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid is Cn1c(C(NC(=O)O)C2COC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid?
The InChIKey is QOQGUOFXQBEOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-16-7-9(17(2)11(19)15-10(7)18)14-8(16)6(13-12(20)21)5-3-22-4-5/h5-6,13H,3-4H2,1-2H3,(H,20,21)(H,15,18,19).
What are the key properties of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid?
[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid has a molecular weight of 309.28 g/mol, XLogP of -1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxetan-3-yl)methyl]carbamic acid is sourced from PubChem (CID 137365459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).