(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol

C19H25ClN4O6 — CID 89338614

IUPAC(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
SMILESCC1(C)OCC2O[C@@H](n3ccc4c(Cl)nc(N)nc43)C(O)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C19H25ClN4O6/c1-18(2)26-7-9-11(28-18)13-12(29-19(3,4)30-13)10(25)16(27-9)24-6-5-8-14(20)22-17(21)23-15(8)24/h5-6,9-13,16,25H,7H2,1-4H3,(H2,21,22,23)/t9?,10?,11-,12-,13?,16-/m1/s1
InChIKeyXXFJDUIJWFGGJL-DUBOXLJPSA-N
MW440.88 g/mol
LogP1.60
Rot. Bonds1

About (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol

(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol (PubChem CID 89338614) has the molecular formula C19H25ClN4O6 and a molecular weight of 440.88 g/mol. Its IUPAC name is (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol.

Molecular Properties

Compound Name(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
PubChem CID89338614
Molecular FormulaC19H25ClN4O6
Molecular Weight440.88 g/mol
Exact Mass440.15
IUPAC Name(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
SMILESCC1(C)OCC2O[C@@H](n3ccc4c(Cl)nc(N)nc43)C(O)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C19H25ClN4O6/c1-18(2)26-7-9-11(28-18)13-12(29-19(3,4)30-13)10(25)16(27-9)24-6-5-8-14(20)22-17(21)23-15(8)24/h5-6,9-13,16,25H,7H2,1-4H3,(H2,21,22,23)/t9?,10?,11-,12-,13?,16-/m1/s1
InChIKeyXXFJDUIJWFGGJL-DUBOXLJPSA-N
XLogP1.60
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol with MolForge

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Related Compounds

7-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 159608400
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322
[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 89335815
7-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482752
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482754
1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
CID 71207043
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122482658
7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162136255
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062758
7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol;methane
CID 165105816
(1R,2S,6S,7R,9R)-7-chloro-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11808046
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol?
The IUPAC name of (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol (CID 89338614) is (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol.
What is the SMILES notation for (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol?
The canonical SMILES for (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol is CC1(C)OCC2O[C@@H](n3ccc4c(Cl)nc(N)nc43)C(O)[C@H]3OC(C)(C)OC3[C@@H]2O1.
What is the InChIKey of (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol?
The InChIKey is XXFJDUIJWFGGJL-DUBOXLJPSA-N. The full InChI is InChI=1S/C19H25ClN4O6/c1-18(2)26-7-9-11(28-18)13-12(29-19(3,4)30-13)10(25)16(27-9)24-6-5-8-14(20)22-17(21)23-15(8)24/h5-6,9-13,16,25H,7H2,1-4H3,(H2,21,22,23)/t9?,10?,11-,12-,13?,16-/m1/s1.
What are the key properties of (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol?
(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol has a molecular weight of 440.88 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol is sourced from PubChem (CID 89338614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).