4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

C12H14N6O3 — CID 57287538

IUPAC4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESCC#Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C12H14N6O3/c1-2-3-7-5-18(12(20)15-11(7)13)10-4-8(16-17-14)9(6-19)21-10/h5,8-10,19H,4,6H2,1H3,(H2,13,15,20)/t8?,9-,10-/m1/s1
InChIKeyVRSSCSPXSRSRRM-VXRWAFEHSA-N
MW290.28 g/mol
LogP0.16
Rot. Bonds3

About 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (PubChem CID 57287538) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
PubChem CID57287538
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
SMILESCC#Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C12H14N6O3/c1-2-3-7-5-18(12(20)15-11(7)13)10-4-8(16-17-14)9(6-19)21-10/h5,8-10,19H,4,6H2,1H3,(H2,13,15,20)/t8?,9-,10-/m1/s1
InChIKeyVRSSCSPXSRSRRM-VXRWAFEHSA-N
XLogP0.16
TPSA139.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174033395
4-amino-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynylpyrimidin-2-one
CID 71347466
1-[(2S,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 124891500
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 95166387
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 71834936
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 98225643
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
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-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
1-[(2S,5R)-4-azido-5-ethyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 90904264
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-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (CID 57287538) is 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is CC#Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
The InChIKey is VRSSCSPXSRSRRM-VXRWAFEHSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-2-3-7-5-18(12(20)15-11(7)13)10-4-8(16-17-14)9(6-19)21-10/h5,8-10,19H,4,6H2,1H3,(H2,13,15,20)/t8?,9-,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?
4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one has a molecular weight of 290.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is sourced from PubChem (CID 57287538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).