2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

C9H13N3O3S — CID 105355278

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,10H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRVRINMUMUQRPGD-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.55
Rot. Bonds4

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355278) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355278
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,10H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRVRINMUMUQRPGD-UHFFFAOYSA-N
XLogP0.55
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354985
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355101
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573946
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573956
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574069
2-[1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 114574076
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574100

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (CID 105355278) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is RVRINMUMUQRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,10H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).