N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

C17H25FN6O4 — CID 134165836

IUPACN-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](C)[C@H]1F
InChIInChI=1S/C17H25FN6O4/c1-8(2)14(27)23-16-21-12(19-4)11-13(22-16)24(7-20-11)15-10(18)9(3)17(5-25,6-26)28-15/h7-10,15,25-26H,5-6H2,1-4H3,(H2,19,21,22,23,27)/t9-,10+,15+/m0/s1
InChIKeyWVMDCTNIEKUZEY-FEUHOPSXSA-N
MW396.42 g/mol
LogP0.69
Rot. Bonds6

About N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide (PubChem CID 134165836) has the molecular formula C17H25FN6O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
PubChem CID134165836
Molecular FormulaC17H25FN6O4
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC NameN-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](C)[C@H]1F
InChIInChI=1S/C17H25FN6O4/c1-8(2)14(27)23-16-21-12(19-4)11-13(22-16)24(7-20-11)15-10(18)9(3)17(5-25,6-26)28-15/h7-10,15,25-26H,5-6H2,1-4H3,(H2,19,21,22,23,27)/t9-,10+,15+/m0/s1
InChIKeyWVMDCTNIEKUZEY-FEUHOPSXSA-N
XLogP0.69
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
N-[9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 158527334
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165942
N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 140833314
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165948
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833372
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 175677832

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide (CID 134165836) is N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is CNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](C)[C@H]1F.
What is the InChIKey of N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The InChIKey is WVMDCTNIEKUZEY-FEUHOPSXSA-N. The full InChI is InChI=1S/C17H25FN6O4/c1-8(2)14(27)23-16-21-12(19-4)11-13(22-16)24(7-20-11)15-10(18)9(3)17(5-25,6-26)28-15/h7-10,15,25-26H,5-6H2,1-4H3,(H2,19,21,22,23,27)/t9-,10+,15+/m0/s1.
What are the key properties of N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide has a molecular weight of 396.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134165836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).