[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid

C14H19N5O5 — CID 137365424

IUPAC[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid
SMILESCn1c(C(NC(=O)O)C2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O5/c1-18-9-11(19(2)13(21)17-12(9)20)16-10(18)8(15-14(22)23)7-3-5-24-6-4-7/h7-8,15H,3-6H2,1-2H3,(H,22,23)(H,17,20,21)
InChIKeyIKRDDGADAYITLR-UHFFFAOYSA-N
MW337.34 g/mol
LogP-0.30
Rot. Bonds3

About [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid

[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid (PubChem CID 137365424) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid
PubChem CID137365424
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid
SMILESCn1c(C(NC(=O)O)C2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O5/c1-18-9-11(19(2)13(21)17-12(9)20)16-10(18)8(15-14(22)23)7-3-5-24-6-4-7/h7-8,15H,3-6H2,1-2H3,(H,22,23)(H,17,20,21)
InChIKeyIKRDDGADAYITLR-UHFFFAOYSA-N
XLogP-0.30
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.30
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)-(oxan-4-yl)methyl]carbamic acid?
The IUPAC name of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid (CID 137365424) is [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid.
What is the SMILES notation for [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid?
The canonical SMILES for [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid is Cn1c(C(NC(=O)O)C2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid?
The InChIKey is IKRDDGADAYITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-18-9-11(19(2)13(21)17-12(9)20)16-10(18)8(15-14(22)23)7-3-5-24-6-4-7/h7-8,15H,3-6H2,1-2H3,(H,22,23)(H,17,20,21).
What are the key properties of [(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid?
[(3,7-dimethyl-2,6-dioxopurin-8-yl)-(oxan-4-yl)methyl]carbamic acid has a molecular weight of 337.34 g/mol, XLogP of -0.30, 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)-(oxan-4-yl)methyl]carbamic acid is sourced from PubChem (CID 137365424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).