5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C11H14N6O3 — CID 143737203

IUPAC5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H14N6O3/c1-2-3-5-4-6(18)10(20-5)17-8-7(15-16-17)9(19)14-11(12)13-8/h2-3,5-6,10,18H,4H2,1H3,(H3,12,13,14,19)/b3-2+/t5-,6-,10-/m1/s1
InChIKeyKXEXQAAZXJFFTJ-OAZRSBEWSA-N
MW278.27 g/mol
LogP-0.68
Rot. Bonds2

About 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 143737203) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID143737203
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H14N6O3/c1-2-3-5-4-6(18)10(20-5)17-8-7(15-16-17)9(19)14-11(12)13-8/h2-3,5-6,10,18H,4H2,1H3,(H3,12,13,14,19)/b3-2+/t5-,6-,10-/m1/s1
InChIKeyKXEXQAAZXJFFTJ-OAZRSBEWSA-N
XLogP-0.68
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135845096
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol
CID 59289225
N-[3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 137149314
5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136670809
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481
sodium [[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135422045
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 173492772
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one
CID 136842155
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 143737203) is 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is C/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KXEXQAAZXJFFTJ-OAZRSBEWSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-2-3-5-4-6(18)10(20-5)17-8-7(15-16-17)9(19)14-11(12)13-8/h2-3,5-6,10,18H,4H2,1H3,(H3,12,13,14,19)/b3-2+/t5-,6-,10-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 278.27 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143737203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).