(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

C17H18FN7O4 — CID 164562570

IUPAC(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18FN7O4/c1-19-14-9-15(24-13(23-14)7-3-8(18)5-21-4-7)25(6-22-9)17-11(27)10(26)12(29-17)16(28)20-2/h3-6,10-12,17,26-27H,1-2H3,(H,20,28)(H,19,23,24)/t10-,11+,12-,17+/m0/s1/i1D3,2D3
InChIKeyNWWRBBPDTKKNMP-UGSOGAARSA-N
MW409.41 g/mol
LogP-0.57
Rot. Bonds6

About (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (PubChem CID 164562570) has the molecular formula C17H18FN7O4 and a molecular weight of 409.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
PubChem CID164562570
Molecular FormulaC17H18FN7O4
Molecular Weight409.41 g/mol
Exact Mass409.18
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18FN7O4/c1-19-14-9-15(24-13(23-14)7-3-8(18)5-21-4-7)25(6-22-9)17-11(27)10(26)12(29-17)16(28)20-2/h3-6,10-12,17,26-27H,1-2H3,(H,20,28)(H,19,23,24)/t10-,11+,12-,17+/m0/s1/i1D3,2D3
InChIKeyNWWRBBPDTKKNMP-UGSOGAARSA-N
XLogP-0.57
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562535
(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 170546778
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562564
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562366
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422269
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 170546780
(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562430
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317178
N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422305
(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 175465081

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (CID 164562570) is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The InChIKey is NWWRBBPDTKKNMP-UGSOGAARSA-N. The full InChI is InChI=1S/C17H18FN7O4/c1-19-14-9-15(24-13(23-14)7-3-8(18)5-21-4-7)25(6-22-9)17-11(27)10(26)12(29-17)16(28)20-2/h3-6,10-12,17,26-27H,1-2H3,(H,20,28)(H,19,23,24)/t10-,11+,12-,17+/m0/s1/i1D3,2D3.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide has a molecular weight of 409.41 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is sourced from PubChem (CID 164562570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).