6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one

C9H13N3O5 — CID 22321089

IUPAC6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NC2OCC(O)C(O)C2O)[nH]1
InChIInChI=1S/C9H13N3O5/c13-4-3-17-8(7(15)6(4)14)11-5-1-2-10-9(16)12-5/h1-2,4,6-8,13-15H,3H2,(H2,10,11,12,16)
InChIKeySXZQHQYIXLMEMN-UHFFFAOYSA-N
MW243.22 g/mol
LogP-2.38
Rot. Bonds2

About 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one

6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one (PubChem CID 22321089) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one
PubChem CID22321089
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(NC2OCC(O)C(O)C2O)[nH]1
InChIInChI=1S/C9H13N3O5/c13-4-3-17-8(7(15)6(4)14)11-5-1-2-10-9(16)12-5/h1-2,4,6-8,13-15H,3H2,(H2,10,11,12,16)
InChIKeySXZQHQYIXLMEMN-UHFFFAOYSA-N
XLogP-2.38
TPSA127.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one (CID 22321089) is 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one is O=c1nccc(NC2OCC(O)C(O)C2O)[nH]1.
What is the InChIKey of 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one?
The InChIKey is SXZQHQYIXLMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c13-4-3-17-8(7(15)6(4)14)11-5-1-2-10-9(16)12-5/h1-2,4,6-8,13-15H,3H2,(H2,10,11,12,16).
What are the key properties of 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one?
6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one has a molecular weight of 243.22 g/mol, XLogP of -2.38, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4,5-trihydroxyoxan-2-yl)amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 22321089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).