(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol

C18H23FN6O3 — CID 139293851

IUPAC(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol
SMILESC#C[C@H](O)[C@@H](CO)O[C@H](CF)n1cnc2c(N(C3CC3)C3CC3)nc(N)nc21
InChIInChI=1S/C18H23FN6O3/c1-2-12(27)13(8-26)28-14(7-19)24-9-21-15-16(24)22-18(20)23-17(15)25(10-3-4-10)11-5-6-11/h1,9-14,26-27H,3-8H2,(H2,20,22,23)/t12-,13+,14+/m0/s1
InChIKeyKHQYVASDCJUDGF-BFHYXJOUSA-N
MW390.42 g/mol
LogP0.38
Rot. Bonds9

About (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol

(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol (PubChem CID 139293851) has the molecular formula C18H23FN6O3 and a molecular weight of 390.42 g/mol. Its IUPAC name is (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol
PubChem CID139293851
Molecular FormulaC18H23FN6O3
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Name(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol
SMILESC#C[C@H](O)[C@@H](CO)O[C@H](CF)n1cnc2c(N(C3CC3)C3CC3)nc(N)nc21
InChIInChI=1S/C18H23FN6O3/c1-2-12(27)13(8-26)28-14(7-19)24-9-21-15-16(24)22-18(20)23-17(15)25(10-3-4-10)11-5-6-11/h1,9-14,26-27H,3-8H2,(H2,20,22,23)/t12-,13+,14+/m0/s1
InChIKeyKHQYVASDCJUDGF-BFHYXJOUSA-N
XLogP0.38
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol
CID 154993172
(3R,4R)-4-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-2-methoxypentane-1,3-diol
CID 155481511
propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate
CID 138554945
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 126760281
(2R,3R)-2-[(1R)-1-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-hydroxyethoxy]butane-1,3-diol
CID 90191161
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947
(2R,3R)-3-(2,6-diaminopurin-9-yl)-3-(2-hydroxyethoxy)-2-methoxypropan-1-ol
CID 168757086
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol?
The IUPAC name of (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol (CID 139293851) is (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol.
What is the SMILES notation for (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol?
The canonical SMILES for (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol is C#C[C@H](O)[C@@H](CO)O[C@H](CF)n1cnc2c(N(C3CC3)C3CC3)nc(N)nc21.
What is the InChIKey of (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol?
The InChIKey is KHQYVASDCJUDGF-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H23FN6O3/c1-2-12(27)13(8-26)28-14(7-19)24-9-21-15-16(24)22-18(20)23-17(15)25(10-3-4-10)11-5-6-11/h1,9-14,26-27H,3-8H2,(H2,20,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol?
(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol has a molecular weight of 390.42 g/mol, XLogP of 0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol is sourced from PubChem (CID 139293851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).