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

C19H22FN7O5 — CID 163889104

IUPAC[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@]1(C)F
InChIInChI=1S/C19H22FN7O5/c1-19(20)14(31-8-10-3-5-11(6-4-10)27(29)30)12(7-28)32-17(19)26-9-23-13-15(22-2)24-18(21)25-16(13)26/h3-6,9,12,14,17,28H,7-8H2,1-2H3,(H3,21,22,24,25)/t12-,14-,17-,19-/m1/s1
InChIKeyQAAAKQKSRSUYLP-KJMSJTNLSA-N
MW447.43 g/mol
LogP1.56
Rot. Bonds7

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

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol (PubChem CID 163889104) has the molecular formula C19H22FN7O5 and a molecular weight of 447.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
PubChem CID163889104
Molecular FormulaC19H22FN7O5
Molecular Weight447.43 g/mol
Exact Mass447.17
IUPAC Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@]1(C)F
InChIInChI=1S/C19H22FN7O5/c1-19(20)14(31-8-10-3-5-11(6-4-10)27(29)30)12(7-28)32-17(19)26-9-23-13-15(22-2)24-18(21)25-16(13)26/h3-6,9,12,14,17,28H,7-8H2,1-2H3,(H3,21,22,24,25)/t12-,14-,17-,19-/m1/s1
InChIKeyQAAAKQKSRSUYLP-KJMSJTNLSA-N
XLogP1.56
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
(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-amino-6-(methylamino)purin-9-yl]-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 156841872
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
[(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,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
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@]1(C)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol?
The InChIKey is QAAAKQKSRSUYLP-KJMSJTNLSA-N. The full InChI is InChI=1S/C19H22FN7O5/c1-19(20)14(31-8-10-3-5-11(6-4-10)27(29)30)12(7-28)32-17(19)26-9-23-13-15(22-2)24-18(21)25-16(13)26/h3-6,9,12,14,17,28H,7-8H2,1-2H3,(H3,21,22,24,25)/t12-,14-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol?
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol has a molecular weight of 447.43 g/mol, XLogP of 1.56, 7 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]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol is sourced from PubChem (CID 163889104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).