2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C42H44N14O11 — CID 161498136

IUPAC2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C=C)[C@@H]1O
InChIInChI=1S/C14H15N5O4.C14H15N5O3.C14H14N4O4/c1-3-7-9(21)14(4-2,5-20)23-12(7)19-6-16-8-10(19)17-13(15)18-11(8)22;1-3-8-10(21)14(4-2,5-20)22-13(8)19-7-18-9-11(15)16-6-17-12(9)19;1-3-8-10(20)14(4-2,5-19)22-13(8)18-7-17-9-11(18)15-6-16-12(9)21/h2-3,6-7,9,12,20-21H,1,5H2,(H3,15,17,18,22);2-3,6-8,10,13,20-21H,1,5H2,(H2,15,16,17);2-3,6-8,10,13,19-20H,1,5H2,(H,15,16,21)/t7-,9-,12+,14+;2*8-,10-,13+,14+/m000/s1
InChIKeyWGMGPAZWJLBSGF-IFHSWXHZSA-N
MW920.90 g/mol
LogP-2.60
Rot. Bonds9

About 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 161498136) has the molecular formula C42H44N14O11 and a molecular weight of 920.90 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID161498136
Molecular FormulaC42H44N14O11
Molecular Weight920.90 g/mol
Exact Mass920.33
IUPAC Name2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C=C)[C@@H]1O
InChIInChI=1S/C14H15N5O4.C14H15N5O3.C14H14N4O4/c1-3-7-9(21)14(4-2,5-20)23-12(7)19-6-16-8-10(19)17-13(15)18-11(8)22;1-3-8-10(21)14(4-2,5-20)22-13(8)19-7-18-9-11(15)16-6-17-12(9)19;1-3-8-10(20)14(4-2,5-19)22-13(8)18-7-17-9-11(18)15-6-16-12(9)21/h2-3,6-7,9,12,20-21H,1,5H2,(H3,15,17,18,22);2-3,6-8,10,13,20-21H,1,5H2,(H2,15,16,17);2-3,6-8,10,13,19-20H,1,5H2,(H,15,16,21)/t7-,9-,12+,14+;2*8-,10-,13+,14+/m000/s1
InChIKeyWGMGPAZWJLBSGF-IFHSWXHZSA-N
XLogP-2.60
TPSA371.85 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.90
LogP ≤ 5-2.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 129212153
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 173043436
[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137132572
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
9-[(2R,4S,5S)-4-amino-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 170544096
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 161498136) is 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](C=C)[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](C=C)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is WGMGPAZWJLBSGF-IFHSWXHZSA-N. The full InChI is InChI=1S/C14H15N5O4.C14H15N5O3.C14H14N4O4/c1-3-7-9(21)14(4-2,5-20)23-12(7)19-6-16-8-10(19)17-13(15)18-11(8)22;1-3-8-10(21)14(4-2,5-20)22-13(8)19-7-18-9-11(15)16-6-17-12(9)19;1-3-8-10(20)14(4-2,5-19)22-13(8)18-7-17-9-11(18)15-6-16-12(9)21/h2-3,6-7,9,12,20-21H,1,5H2,(H3,15,17,18,22);2-3,6-8,10,13,20-21H,1,5H2,(H2,15,16,17);2-3,6-8,10,13,19-20H,1,5H2,(H,15,16,21)/t7-,9-,12+,14+;2*8-,10-,13+,14+/m000/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 920.90 g/mol, XLogP of -2.60, 9 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,3S,4S,5R)-3-ethenyl-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 161498136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).