1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one

C27H35FN6O6 — CID 67878995

IUPAC1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one
SMILESCOC1([C@@]2(O)[C@H](O)[C@@H](CO)O[C@@]2(C(=O)C(C)(C)C)n2cnc3c(N)ncnc32)CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H35FN6O6/c1-24(2,3)23(37)27(34-15-32-19-21(29)30-14-31-22(19)34)26(38,20(36)18(13-35)40-27)25(39-4)9-11-33(12-10-25)17-8-6-5-7-16(17)28/h5-8,14-15,18,20,35-36,38H,9-13H2,1-4H3,(H2,29,30,31)/t18-,20-,26+,27-/m1/s1
InChIKeyUIMPRTPRNFISIN-IAPZCQNZSA-N
MW558.61 g/mol
LogP0.98
Rot. Bonds6

About 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 67878995) has the molecular formula C27H35FN6O6 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID67878995
Molecular FormulaC27H35FN6O6
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one
SMILESCOC1([C@@]2(O)[C@H](O)[C@@H](CO)O[C@@]2(C(=O)C(C)(C)C)n2cnc3c(N)ncnc32)CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H35FN6O6/c1-24(2,3)23(37)27(34-15-32-19-21(29)30-14-31-22(19)34)26(38,20(36)18(13-35)40-27)25(39-4)9-11-33(12-10-25)17-8-6-5-7-16(17)28/h5-8,14-15,18,20,35-36,38H,9-13H2,1-4H3,(H2,29,30,31)/t18-,20-,26+,27-/m1/s1
InChIKeyUIMPRTPRNFISIN-IAPZCQNZSA-N
XLogP0.98
TPSA169.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 87855304
[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
CID 100938196
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 145099504
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70499588
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-cyclohexyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 140975492
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxolan-2-yl]methanol
CID 174863822
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one (CID 67878995) is 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one is COC1([C@@]2(O)[C@H](O)[C@@H](CO)O[C@@]2(C(=O)C(C)(C)C)n2cnc3c(N)ncnc32)CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UIMPRTPRNFISIN-IAPZCQNZSA-N. The full InChI is InChI=1S/C27H35FN6O6/c1-24(2,3)23(37)27(34-15-32-19-21(29)30-14-31-22(19)34)26(38,20(36)18(13-35)40-27)25(39-4)9-11-33(12-10-25)17-8-6-5-7-16(17)28/h5-8,14-15,18,20,35-36,38H,9-13H2,1-4H3,(H2,29,30,31)/t18-,20-,26+,27-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 558.61 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67878995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).