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

C10H16N4O5S — CID 136828515

IUPAC5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1
InChIInChI=1S/C10H16N4O5S/c1-20-10-13-7(4(11)8(18)14-10)12-9-6(17)5(16)3(15)2-19-9/h3,5-6,9,15-17H,2,11H2,1H3,(H2,12,13,14,18)/t3-,5-,6+,9+/m1/s1
InChIKeyTZLFZCHHZJNLME-ICKFSKTQSA-N
MW304.33 g/mol
LogP-2.08
Rot. Bonds3

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

5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136828515) has the molecular formula C10H16N4O5S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136828515
Molecular FormulaC10H16N4O5S
Molecular Weight304.33 g/mol
Exact Mass304.08
IUPAC Name5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1
InChIInChI=1S/C10H16N4O5S/c1-20-10-13-7(4(11)8(18)14-10)12-9-6(17)5(16)3(15)2-19-9/h3,5-6,9,15-17H,2,11H2,1H3,(H2,12,13,14,18)/t3-,5-,6+,9+/m1/s1
InChIKeyTZLFZCHHZJNLME-ICKFSKTQSA-N
XLogP-2.08
TPSA153.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one (CID 136828515) is 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one is CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1.
What is the InChIKey of 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is TZLFZCHHZJNLME-ICKFSKTQSA-N. The full InChI is InChI=1S/C10H16N4O5S/c1-20-10-13-7(4(11)8(18)14-10)12-9-6(17)5(16)3(15)2-19-9/h3,5-6,9,15-17H,2,11H2,1H3,(H2,12,13,14,18)/t3-,5-,6+,9+/m1/s1.
What are the key properties of 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one?
5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 304.33 g/mol, XLogP of -2.08, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methylsulfanyl-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136828515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).