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

C9H11N5O5S — CID 122450028

IUPAC1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=S)C(O)[C@H]1O
InChIInChI=1S/C9H11N5O5S/c10-13-12-9(3-15)6(18)5(17)7(19-9)14-2-1-4(16)11-8(14)20/h1-2,5-7,15,17-18H,3H2,(H,11,16,20)/t5?,6-,7-,9-/m1/s1
InChIKeyJYDADYYJKKQTFS-FLQXIAIPSA-N
MW301.28 g/mol
LogP-0.84
Rot. Bonds3

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

1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 122450028) has the molecular formula C9H11N5O5S and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID122450028
Molecular FormulaC9H11N5O5S
Molecular Weight301.28 g/mol
Exact Mass301.05
IUPAC Name1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=S)C(O)[C@H]1O
InChIInChI=1S/C9H11N5O5S/c10-13-12-9(3-15)6(18)5(17)7(19-9)14-2-1-4(16)11-8(14)20/h1-2,5-7,15,17-18H,3H2,(H,11,16,20)/t5?,6-,7-,9-/m1/s1
InChIKeyJYDADYYJKKQTFS-FLQXIAIPSA-N
XLogP-0.84
TPSA156.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
CID 175292036
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289
N-[1-[5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]propanamide
CID 22593593
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 122450028) is 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=S)C(O)[C@H]1O.
What is the InChIKey of 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JYDADYYJKKQTFS-FLQXIAIPSA-N. The full InChI is InChI=1S/C9H11N5O5S/c10-13-12-9(3-15)6(18)5(17)7(19-9)14-2-1-4(16)11-8(14)20/h1-2,5-7,15,17-18H,3H2,(H,11,16,20)/t5?,6-,7-,9-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 301.28 g/mol, XLogP of -0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 122450028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).