5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one

C7H9N5O4 — CID 170825708

IUPAC5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC(O)C(O)c1c(O)nc[nH]c1=O
InChIInChI=1S/C7H9N5O4/c8-12-11-1-3(13)5(14)4-6(15)9-2-10-7(4)16/h2-3,5,13-14H,1H2,(H2,9,10,15,16)
InChIKeyMABDUYCBBPUJNO-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.82
Rot. Bonds4

About 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one

5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 170825708) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID170825708
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC(O)C(O)c1c(O)nc[nH]c1=O
InChIInChI=1S/C7H9N5O4/c8-12-11-1-3(13)5(14)4-6(15)9-2-10-7(4)16/h2-3,5,13-14H,1H2,(H2,9,10,15,16)
InChIKeyMABDUYCBBPUJNO-UHFFFAOYSA-N
XLogP-0.82
TPSA155.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.82
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

5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
CID 171873778
5-(3-azido-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170825785
2,3-dihydroxy-3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 171867850
3-azido-1-(5-hydroxypyrimidin-2-yl)propane-1,2-diol
CID 170825484
3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 171879662
2-(3-azido-1,2-dihydroxypropyl)-1H-pyridin-4-one
CID 170825527
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
3-azido-1-(5-hydroxy-2-pyridinyl)propane-1,2-diol
CID 170825528
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235

Frequently Asked Questions

What is the IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one (CID 170825708) is 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one is [N-]=[N+]=NCC(O)C(O)c1c(O)nc[nH]c1=O.
What is the InChIKey of 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MABDUYCBBPUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4/c8-12-11-1-3(13)5(14)4-6(15)9-2-10-7(4)16/h2-3,5,13-14H,1H2,(H2,9,10,15,16).
What are the key properties of 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one?
5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 227.18 g/mol, XLogP of -0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 170825708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).