(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid

C21H18ClF3N4O7 — CID 139488384

IUPAC(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17ClN4O5.C2HF3O2/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24;3-2(4,5)1(6)7/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23);(H,6,7)/t13-,14+,15+,16-,19+;/m0./s1
InChIKeyONJLMIIEKYMOQV-MSNCWHPVSA-N
MW530.84 g/mol
LogP1.76
Rot. Bonds2

About (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid

(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid (PubChem CID 139488384) has the molecular formula C21H18ClF3N4O7 and a molecular weight of 530.84 g/mol. Its IUPAC name is (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid
PubChem CID139488384
Molecular FormulaC21H18ClF3N4O7
Molecular Weight530.84 g/mol
Exact Mass530.08
IUPAC Name(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17ClN4O5.C2HF3O2/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24;3-2(4,5)1(6)7/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23);(H,6,7)/t13-,14+,15+,16-,19+;/m0./s1
InChIKeyONJLMIIEKYMOQV-MSNCWHPVSA-N
XLogP1.76
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid (CID 139488384) is (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ONJLMIIEKYMOQV-MSNCWHPVSA-N. The full InChI is InChI=1S/C19H17ClN4O5.C2HF3O2/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24;3-2(4,5)1(6)7/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23);(H,6,7)/t13-,14+,15+,16-,19+;/m0./s1.
What are the key properties of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid?
(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 530.84 g/mol, XLogP of 1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139488384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).