2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol

C17H24F2N6O3 — CID 134176318

IUPAC2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
SMILESC[C@@]1(F)C(CO)[C@@](F)(CCO)O[C@H]1n1cnc2c(N3CCCC3)nc(N)nc21
InChIInChI=1S/C17H24F2N6O3/c1-16(18)10(8-27)17(19,4-7-26)28-14(16)25-9-21-11-12(24-5-2-3-6-24)22-15(20)23-13(11)25/h9-10,14,26-27H,2-8H2,1H3,(H2,20,22,23)/t10?,14-,16-,17-/m1/s1
InChIKeyNVMULQMEXLZNKC-XJTIERNFSA-N
MW398.41 g/mol
LogP0.92
Rot. Bonds5

About 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol

2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol (PubChem CID 134176318) has the molecular formula C17H24F2N6O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
PubChem CID134176318
Molecular FormulaC17H24F2N6O3
Molecular Weight398.41 g/mol
Exact Mass398.19
IUPAC Name2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
SMILESC[C@@]1(F)C(CO)[C@@](F)(CCO)O[C@H]1n1cnc2c(N3CCCC3)nc(N)nc21
InChIInChI=1S/C17H24F2N6O3/c1-16(18)10(8-27)17(19,4-7-26)28-14(16)25-9-21-11-12(24-5-2-3-6-24)22-15(20)23-13(11)25/h9-10,14,26-27H,2-8H2,1H3,(H2,20,22,23)/t10?,14-,16-,17-/m1/s1
InChIKeyNVMULQMEXLZNKC-XJTIERNFSA-N
XLogP0.92
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol
CID 138619256
4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 77147039
[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]methanol;ethane
CID 156801971
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 86640485
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138647032
N-[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]hydroxylamine
CID 156801960
[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
CID 56967780
9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102569
9-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 53325897
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102423
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol?
The IUPAC name of 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol (CID 134176318) is 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol?
The canonical SMILES for 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol is C[C@@]1(F)C(CO)[C@@](F)(CCO)O[C@H]1n1cnc2c(N3CCCC3)nc(N)nc21.
What is the InChIKey of 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol?
The InChIKey is NVMULQMEXLZNKC-XJTIERNFSA-N. The full InChI is InChI=1S/C17H24F2N6O3/c1-16(18)10(8-27)17(19,4-7-26)28-14(16)25-9-21-11-12(24-5-2-3-6-24)22-15(20)23-13(11)25/h9-10,14,26-27H,2-8H2,1H3,(H2,20,22,23)/t10?,14-,16-,17-/m1/s1.
What are the key properties of 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol?
2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol has a molecular weight of 398.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol is sourced from PubChem (CID 134176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).