(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C16H19F2N9O4 — CID 163805288

IUPAC(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19F2N9O4/c1-6-4-27(25-24-6)16-22-12(20-3-7(17)18)8-13(23-16)26(5-21-8)15-10(29)9(28)11(31-15)14(30)19-2/h4-5,7,9-11,15,28-29H,3H2,1-2H3,(H,19,30)(H,20,22,23)/t9-,10+,11?,15+/m0/s1
InChIKeyNIMXPVAPNJOVJP-MWZVVTNQSA-N
MW439.38 g/mol
LogP-1.24
Rot. Bonds6

About (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 163805288) has the molecular formula C16H19F2N9O4 and a molecular weight of 439.38 g/mol. Its IUPAC name is (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID163805288
Molecular FormulaC16H19F2N9O4
Molecular Weight439.38 g/mol
Exact Mass439.15
IUPAC Name(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19F2N9O4/c1-6-4-27(25-24-6)16-22-12(20-3-7(17)18)8-13(23-16)26(5-21-8)15-10(29)9(28)11(31-15)14(30)19-2/h4-5,7,9-11,15,28-29H,3H2,1-2H3,(H,19,30)(H,20,22,23)/t9-,10+,11?,15+/m0/s1
InChIKeyNIMXPVAPNJOVJP-MWZVVTNQSA-N
XLogP-1.24
TPSA165.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374697
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 155374836
(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374861
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374833
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
CID 155374849
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 163805288) is (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is NIMXPVAPNJOVJP-MWZVVTNQSA-N. The full InChI is InChI=1S/C16H19F2N9O4/c1-6-4-27(25-24-6)16-22-12(20-3-7(17)18)8-13(23-16)26(5-21-8)15-10(29)9(28)11(31-15)14(30)19-2/h4-5,7,9-11,15,28-29H,3H2,1-2H3,(H,19,30)(H,20,22,23)/t9-,10+,11?,15+/m0/s1.
What are the key properties of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 439.38 g/mol, XLogP of -1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 163805288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).