1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C9H10N8O4 — CID 15755601

IUPAC1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C9H10N8O4/c10-15-12-3-4-6(14-16-11)7(19)8(21-4)17-2-1-5(18)13-9(17)20/h1-2,4,6-8,19H,3H2,(H,13,18,20)/t4-,6-,7+,8-/m1/s1
InChIKeyRLFOUZZHDBVANV-CCXZUQQUSA-N
MW294.23 g/mol
LogP-0.22
Rot. Bonds4

About 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 15755601) has the molecular formula C9H10N8O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID15755601
Molecular FormulaC9H10N8O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C9H10N8O4/c10-15-12-3-4-6(14-16-11)7(19)8(21-4)17-2-1-5(18)13-9(17)20/h1-2,4,6-8,19H,3H2,(H,13,18,20)/t4-,6-,7+,8-/m1/s1
InChIKeyRLFOUZZHDBVANV-CCXZUQQUSA-N
XLogP-0.22
TPSA181.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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
[[(3R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89271056
[[4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171323050
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
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
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 15755601) is 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RLFOUZZHDBVANV-CCXZUQQUSA-N. The full InChI is InChI=1S/C9H10N8O4/c10-15-12-3-4-6(14-16-11)7(19)8(21-4)17-2-1-5(18)13-9(17)20/h1-2,4,6-8,19H,3H2,(H,13,18,20)/t4-,6-,7+,8-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 294.23 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15755601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).