1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

C9H11N5O4S — CID 101078038

IUPAC1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4S/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1
InChIKeySTBXJQYEVDEVDH-XVFCMESISA-N
MW285.29 g/mol
LogP-0.82
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101078038) has the molecular formula C9H11N5O4S and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID101078038
Molecular FormulaC9H11N5O4S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4S/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1
InChIKeySTBXJQYEVDEVDH-XVFCMESISA-N
XLogP-0.82
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15755601
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[(2S,4S,5S)-2,5-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidine-2,4-dione
CID 15404713
1-[4-azido-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22677620
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 101446684
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 101078038) is 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is STBXJQYEVDEVDH-XVFCMESISA-N. The full InChI is InChI=1S/C9H11N5O4S/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 285.29 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101078038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).