(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid

C15H18N2O4 — CID 46206828

IUPAC(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(c1c[nH]c(=O)[nH]c1=O)(C3)C2
InChIInChI=1S/C15H18N2O4/c18-11-10(6-16-13(21)17-11)14-2-8-1-9(3-14)5-15(4-8,7-14)12(19)20/h6,8-9H,1-5,7H2,(H,19,20)(H2,16,17,18,21)/t8-,9+,14?,15?
InChIKeyDRNJXXBNCDWNQC-QRPANZHUSA-N
MW290.32 g/mol
LogP0.99
Rot. Bonds2

About (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid

(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid (PubChem CID 46206828) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid
PubChem CID46206828
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(c1c[nH]c(=O)[nH]c1=O)(C3)C2
InChIInChI=1S/C15H18N2O4/c18-11-10(6-16-13(21)17-11)14-2-8-1-9(3-14)5-15(4-8,7-14)12(19)20/h6,8-9H,1-5,7H2,(H,19,20)(H2,16,17,18,21)/t8-,9+,14?,15?
InChIKeyDRNJXXBNCDWNQC-QRPANZHUSA-N
XLogP0.99
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid (CID 46206828) is (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(c1c[nH]c(=O)[nH]c1=O)(C3)C2.
What is the InChIKey of (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid?
The InChIKey is DRNJXXBNCDWNQC-QRPANZHUSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-11-10(6-16-13(21)17-11)14-2-8-1-9(3-14)5-15(4-8,7-14)12(19)20/h6,8-9H,1-5,7H2,(H,19,20)(H2,16,17,18,21)/t8-,9+,14?,15?.
What are the key properties of (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid?
(5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(2,4-dioxo-1H-pyrimidin-5-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 46206828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).