(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol

C15H19FN6O2 — CID 138619256

IUPAC(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol
SMILESC=C1O[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C15H19FN6O2/c1-8-10(23)15(2,16)13(24-8)22-7-18-9-11(21-5-3-4-6-21)19-14(17)20-12(9)22/h7,10,13,23H,1,3-6H2,2H3,(H2,17,19,20)/t10-,13-,15-/m1/s1
InChIKeyBJMRIZBCDOUOJE-WDBKCZKBSA-N
MW334.36 g/mol
LogP1.14
Rot. Bonds2

About (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol

(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol (PubChem CID 138619256) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol
PubChem CID138619256
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Name(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol
SMILESC=C1O[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C15H19FN6O2/c1-8-10(23)15(2,16)13(24-8)22-7-18-9-11(21-5-3-4-6-21)19-14(17)20-12(9)22/h7,10,13,23H,1,3-6H2,2H3,(H2,17,19,20)/t10-,13-,15-/m1/s1
InChIKeyBJMRIZBCDOUOJE-WDBKCZKBSA-N
XLogP1.14
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 77147039
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
[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]methanol;ethane
CID 156801971
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
9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 45102496
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
N-[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]hydroxylamine
CID 156801960
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
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
(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 (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol (CID 138619256) is (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol is C=C1O[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol?
The InChIKey is BJMRIZBCDOUOJE-WDBKCZKBSA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-8-10(23)15(2,16)13(24-8)22-7-18-9-11(21-5-3-4-6-21)19-14(17)20-12(9)22/h7,10,13,23H,1,3-6H2,2H3,(H2,17,19,20)/t10-,13-,15-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol?
(3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol has a molecular weight of 334.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-4-fluoro-4-methyl-2-methylideneoxolan-3-ol is sourced from PubChem (CID 138619256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).