1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one

C11H17N3O5S — CID 57194555

IUPAC1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCNCc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=S)[nH]c1=O
InChIInChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7?,8?,10-/m0/s1
InChIKeyHXVKEKIORVUWDR-UNWHSVHXSA-N
MW303.34 g/mol
LogP-1.76
Rot. Bonds4

About 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 57194555) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID57194555
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCNCc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=S)[nH]c1=O
InChIInChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7?,8?,10-/m0/s1
InChIKeyHXVKEKIORVUWDR-UNWHSVHXSA-N
XLogP-1.76
TPSA119.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
CID 160860343
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 20596475
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126639355
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]ethyl-methylazanium
CID 146037354
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 154475350
N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
CID 122592739
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780
N-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]formamide
CID 175538459
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic acid
CID 23305935
1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one
CID 118682036
2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid
CID 87771577

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 57194555) is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one is CNCc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=S)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HXVKEKIORVUWDR-UNWHSVHXSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7?,8?,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 303.34 g/mol, XLogP of -1.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 57194555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).