3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C9H11N7O3 — CID 171879662

IUPAC3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C9H11N7O3/c10-16-13-2-1-4(17)7(18)6-5-8(15-14-6)11-3-12-9(5)19/h3-4,7,17-18H,1-2H2,(H2,11,12,14,15,19)
InChIKeyFXRUFSCCBDLNKP-UHFFFAOYSA-N
MW265.23 g/mol
LogP-0.26
Rot. Bonds5

About 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 171879662) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID171879662
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILES[N-]=[N+]=NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C9H11N7O3/c10-16-13-2-1-4(17)7(18)6-5-8(15-14-6)11-3-12-9(5)19/h3-4,7,17-18H,1-2H2,(H2,11,12,14,15,19)
InChIKeyFXRUFSCCBDLNKP-UHFFFAOYSA-N
XLogP-0.26
TPSA163.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
CID 171895787
5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170825708
4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
CID 171879277
2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetic acid
CID 135767185
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
6-amino-5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171879842
4-azido-1-(1H-pyrazol-4-yl)butane-1,2-diol
CID 171878849
1-(5-amino-2-pyridinyl)-4-azidobutane-1,2-diol
CID 171878923
4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
CID 171880596
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 171879662) is 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is [N-]=[N+]=NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is FXRUFSCCBDLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c10-16-13-2-1-4(17)7(18)6-5-8(15-14-6)11-3-12-9(5)19/h3-4,7,17-18H,1-2H2,(H2,11,12,14,15,19).
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 265.23 g/mol, XLogP of -0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171879662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).