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

C15H17F2N9O4 — CID 155374699

IUPAC(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17F2N9O4/c1-18-13(29)10-8(27)9(28)14(30-10)25-5-20-7-11(19-4-6(16)17)22-15(23-12(7)25)26-3-2-21-24-26/h2-3,5-6,8-10,14,27-28H,4H2,1H3,(H,18,29)(H,19,22,23)/t8-,9+,10?,14+/m0/s1
InChIKeyBLGSBIOLETZFDG-KLZFHZSKSA-N
MW425.36 g/mol
LogP-1.55
Rot. Bonds6

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

(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155374699) has the molecular formula C15H17F2N9O4 and a molecular weight of 425.36 g/mol. Its IUPAC name is (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-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-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID155374699
Molecular FormulaC15H17F2N9O4
Molecular Weight425.36 g/mol
Exact Mass425.14
IUPAC Name(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17F2N9O4/c1-18-13(29)10-8(27)9(28)14(30-10)25-5-20-7-11(19-4-6(16)17)22-15(23-12(7)25)26-3-2-21-24-26/h2-3,5-6,8-10,14,27-28H,4H2,1H3,(H,18,29)(H,19,22,23)/t8-,9+,10?,14+/m0/s1
InChIKeyBLGSBIOLETZFDG-KLZFHZSKSA-N
XLogP-1.55
TPSA165.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374697
(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)-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-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(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-[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-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(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-(triazol-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-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 155374699) is (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-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-(triazol-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-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1O[C@@H](n2cnc3c(NCC(F)F)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is BLGSBIOLETZFDG-KLZFHZSKSA-N. The full InChI is InChI=1S/C15H17F2N9O4/c1-18-13(29)10-8(27)9(28)14(30-10)25-5-20-7-11(19-4-6(16)17)22-15(23-12(7)25)26-3-2-21-24-26/h2-3,5-6,8-10,14,27-28H,4H2,1H3,(H,18,29)(H,19,22,23)/t8-,9+,10?,14+/m0/s1.
What are the key properties of (3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 425.36 g/mol, XLogP of -1.55, 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-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).