[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol

C21H27FN6O5 — CID 163781989

IUPAC[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc(OC)cc2OC)[C@@]1(C)F
InChIInChI=1S/C21H27FN6O5/c1-21(22)16(32-9-11-5-6-12(30-3)7-13(11)31-4)14(8-29)33-19(21)28-10-25-15-17(24-2)26-20(23)27-18(15)28/h5-7,10,14,16,19,29H,8-9H2,1-4H3,(H3,23,24,26,27)/t14-,16-,19-,21-/m1/s1
InChIKeyMPIVTRPSIHIZOG-WHIZCHOSSA-N
MW462.48 g/mol
LogP1.67
Rot. Bonds8

About [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol (PubChem CID 163781989) has the molecular formula C21H27FN6O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol
PubChem CID163781989
Molecular FormulaC21H27FN6O5
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc(OC)cc2OC)[C@@]1(C)F
InChIInChI=1S/C21H27FN6O5/c1-21(22)16(32-9-11-5-6-12(30-3)7-13(11)31-4)14(8-29)33-19(21)28-10-25-15-17(24-2)26-20(23)27-18(15)28/h5-7,10,14,16,19,29H,8-9H2,1-4H3,(H3,23,24,26,27)/t14-,16-,19-,21-/m1/s1
InChIKeyMPIVTRPSIHIZOG-WHIZCHOSSA-N
XLogP1.67
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
CID 163889104
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
CID 170059111
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
CID 139294658
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol (CID 163781989) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc(OC)cc2OC)[C@@]1(C)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol?
The InChIKey is MPIVTRPSIHIZOG-WHIZCHOSSA-N. The full InChI is InChI=1S/C21H27FN6O5/c1-21(22)16(32-9-11-5-6-12(30-3)7-13(11)31-4)14(8-29)33-19(21)28-10-25-15-17(24-2)26-20(23)27-18(15)28/h5-7,10,14,16,19,29H,8-9H2,1-4H3,(H3,23,24,26,27)/t14-,16-,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol?
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol has a molecular weight of 462.48 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3-[(2,4-dimethoxyphenyl)methoxy]-4-fluoro-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 163781989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).