(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C16H18N6O5 — CID 170546778

IUPAC(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILES[2H]CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4ccoc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18N6O5/c1-17-13-8-14(21-12(20-13)7-3-4-26-5-7)22(6-19-8)16-10(24)9(23)11(27-16)15(25)18-2/h3-6,9-11,16,23-24H,1-2H3,(H,18,25)(H,17,20,21)/t9-,10+,11-,16+/m0/s1/i1D3,2D
InChIKeySGFVZVLMHBRFNP-ZTINXXJBSA-N
MW378.38 g/mol
LogP-0.51
Rot. Bonds6

About (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 170546778) has the molecular formula C16H18N6O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID170546778
Molecular FormulaC16H18N6O5
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILES[2H]CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4ccoc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18N6O5/c1-17-13-8-14(21-12(20-13)7-3-4-26-5-7)22(6-19-8)16-10(24)9(23)11(27-16)15(25)18-2/h3-6,9-11,16,23-24H,1-2H3,(H,18,25)(H,17,20,21)/t9-,10+,11-,16+/m0/s1/i1D3,2D
InChIKeySGFVZVLMHBRFNP-ZTINXXJBSA-N
XLogP-0.51
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(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
(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 175465081
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 170546778) is (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is [2H]CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC([2H])([2H])[2H])nc(-c4ccoc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is SGFVZVLMHBRFNP-ZTINXXJBSA-N. The full InChI is InChI=1S/C16H18N6O5/c1-17-13-8-14(21-12(20-13)7-3-4-26-5-7)22(6-19-8)16-10(24)9(23)11(27-16)15(25)18-2/h3-6,9-11,16,23-24H,1-2H3,(H,18,25)(H,17,20,21)/t9-,10+,11-,16+/m0/s1/i1D3,2D.
What are the key properties of (2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of -0.51, 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)-N-(deuteriomethyl)-5-[2-(furan-3-yl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 170546778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).