(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid

C9H11N3O4 — CID 136627210

IUPAC(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid
SMILESO=C(O)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11N3O4/c13-8-5-4-16-2-1-6(5)11-7(12-8)3-10-9(14)15/h10H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWCPCRHDEHCMUCP-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.39
Rot. Bonds2

About (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid

(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid (PubChem CID 136627210) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid.

Molecular Properties

Compound Name(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid
PubChem CID136627210
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid
SMILESO=C(O)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11N3O4/c13-8-5-4-16-2-1-6(5)11-7(12-8)3-10-9(14)15/h10H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWCPCRHDEHCMUCP-UHFFFAOYSA-N
XLogP-0.39
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid?
The IUPAC name of (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid (CID 136627210) is (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid.
What is the SMILES notation for (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid?
The canonical SMILES for (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid is O=C(O)NCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid?
The InChIKey is WCPCRHDEHCMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-8-5-4-16-2-1-6(5)11-7(12-8)3-10-9(14)15/h10H,1-4H2,(H,14,15)(H,11,12,13).
What are the key properties of (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid?
(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid has a molecular weight of 225.20 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid is sourced from PubChem (CID 136627210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).