4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one

C13H17N7O3 — CID 174033395

IUPAC4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCOC[C@H]1O[C@@H](n2cc(C#CCN)c(N)nc2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C13H17N7O3/c1-22-7-10-9(18-19-16)5-11(23-10)20-6-8(3-2-4-14)12(15)17-13(20)21/h6,9-11H,4-5,7,14H2,1H3,(H2,15,17,21)/t9?,10-,11-/m1/s1
InChIKeyOFJOAOVYXUBOFD-FHZGLPGMSA-N
MW319.33 g/mol
LogP-0.25
Rot. Bonds4

About 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 174033395) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID174033395
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCOC[C@H]1O[C@@H](n2cc(C#CCN)c(N)nc2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C13H17N7O3/c1-22-7-10-9(18-19-16)5-11(23-10)20-6-8(3-2-4-14)12(15)17-13(20)21/h6,9-11H,4-5,7,14H2,1H3,(H2,15,17,21)/t9?,10-,11-/m1/s1
InChIKeyOFJOAOVYXUBOFD-FHZGLPGMSA-N
XLogP-0.25
TPSA154.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 57287538
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
4-amino-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynylpyrimidin-2-one
CID 71347466
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 121333192
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
1-[(2S,5R)-4-azido-5-ethyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 90904264
[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
CID 163531169
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 174033395) is 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one is COC[C@H]1O[C@@H](n2cc(C#CCN)c(N)nc2=O)CC1N=[N+]=[N-].
What is the InChIKey of 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OFJOAOVYXUBOFD-FHZGLPGMSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-22-7-10-9(18-19-16)5-11(23-10)20-6-8(3-2-4-14)12(15)17-13(20)21/h6,9-11H,4-5,7,14H2,1H3,(H2,15,17,21)/t9?,10-,11-/m1/s1.
What are the key properties of 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 319.33 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 174033395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).