4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one

C9H13N3O4Se — CID 46218910

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2[Se][C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O4Se/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
InChIKeyYPPWIQQLCCWDTG-XVFCMESISA-N
MW306.18 g/mol
LogP-2.46
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one (PubChem CID 46218910) has the molecular formula C9H13N3O4Se and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one
PubChem CID46218910
Molecular FormulaC9H13N3O4Se
Molecular Weight306.18 g/mol
Exact Mass307.01
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2[Se][C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H13N3O4Se/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
InChIKeyYPPWIQQLCCWDTG-XVFCMESISA-N
XLogP-2.46
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one (CID 46218910) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2[Se][C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one?
The InChIKey is YPPWIQQLCCWDTG-XVFCMESISA-N. The full InChI is InChI=1S/C9H13N3O4Se/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one has a molecular weight of 306.18 g/mol, XLogP of -2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 46218910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).