(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol

C15H22FN7O2 — CID 25141776

IUPAC(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
SMILESCN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H22FN7O2/c1-22(5-3-2-4-17)6-9-12(24)10(16)15(25-9)23-8-21-11-13(18)19-7-20-14(11)23/h2-3,7-10,12,15,24H,4-6,17H2,1H3,(H2,18,19,20)/b3-2-/t9-,10-,12-,15-/m1/s1
InChIKeyNPGZZLCILZSYOC-KJUCIFOFSA-N
MW351.39 g/mol
LogP-0.55
Rot. Bonds6

About (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol

(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol (PubChem CID 25141776) has the molecular formula C15H22FN7O2 and a molecular weight of 351.39 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
PubChem CID25141776
Molecular FormulaC15H22FN7O2
Molecular Weight351.39 g/mol
Exact Mass351.18
IUPAC Name(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
SMILESCN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H22FN7O2/c1-22(5-3-2-4-17)6-9-12(24)10(16)15(25-9)23-8-21-11-13(18)19-7-20-14(11)23/h2-3,7-10,12,15,24H,4-6,17H2,1H3,(H2,18,19,20)/b3-2-/t9-,10-,12-,15-/m1/s1
InChIKeyNPGZZLCILZSYOC-KJUCIFOFSA-N
XLogP-0.55
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 57021952
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol
CID 10958553
(2R,3S,5R)-5-(aminomethyl)-2-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 21145488
(2R,3S,4R,5R)-2-[[[(Z)-4-amino-2-fluorobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14722772
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl(2-methylpropyl)amino]methyl]oxolane-3,4-diol
CID 71404582
(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 57042615
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol (CID 25141776) is (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol is CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
The InChIKey is NPGZZLCILZSYOC-KJUCIFOFSA-N. The full InChI is InChI=1S/C15H22FN7O2/c1-22(5-3-2-4-17)6-9-12(24)10(16)15(25-9)23-8-21-11-13(18)19-7-20-14(11)23/h2-3,7-10,12,15,24H,4-6,17H2,1H3,(H2,18,19,20)/b3-2-/t9-,10-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol?
(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol has a molecular weight of 351.39 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol is sourced from PubChem (CID 25141776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).