2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid

C12H17N3O5S — CID 102252166

IUPAC2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid
SMILESCc1cn([C@H]2C[C@H](N)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5S/c1-6-3-15(12(19)14-11(6)18)9-2-7(13)8(20-9)4-21-5-10(16)17/h3,7-9H,2,4-5,13H2,1H3,(H,16,17)(H,14,18,19)/t7-,8+,9+/m0/s1
InChIKeyATMWKDOMUJPXIJ-DJLDLDEBSA-N
MW315.35 g/mol
LogP-0.72
Rot. Bonds5

About 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid

2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid (PubChem CID 102252166) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid
PubChem CID102252166
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid
SMILESCc1cn([C@H]2C[C@H](N)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5S/c1-6-3-15(12(19)14-11(6)18)9-2-7(13)8(20-9)4-21-5-10(16)17/h3,7-9H,2,4-5,13H2,1H3,(H,16,17)(H,14,18,19)/t7-,8+,9+/m0/s1
InChIKeyATMWKDOMUJPXIJ-DJLDLDEBSA-N
XLogP-0.72
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
CID 10265641
CID 10265641
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10123320

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid (CID 102252166) is 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid is Cc1cn([C@H]2C[C@H](N)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid?
The InChIKey is ATMWKDOMUJPXIJ-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-6-3-15(12(19)14-11(6)18)9-2-7(13)8(20-9)4-21-5-10(16)17/h3,7-9H,2,4-5,13H2,1H3,(H,16,17)(H,14,18,19)/t7-,8+,9+/m0/s1.
What are the key properties of 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid?
2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 102252166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).