(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol

C20H21ClN4O5 — CID 139488551

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESCOC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)O1
InChIInChI=1S/C20H21ClN4O5/c1-28-13-7-9-6-10(21)2-3-11(9)16(29-13)17-14(26)15(27)20(30-17)25-5-4-12-18(22)23-8-24-19(12)25/h2-6,8,13-17,20,26-27H,7H2,1H3,(H2,22,23,24)/t13?,14-,15+,16+,17-,20+/m0/s1
InChIKeyLZOCADXQVPMWPC-CHGXTBDYSA-N
MW432.86 g/mol
LogP1.57
Rot. Bonds3

About (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (PubChem CID 139488551) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
PubChem CID139488551
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESCOC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)O1
InChIInChI=1S/C20H21ClN4O5/c1-28-13-7-9-6-10(21)2-3-11(9)16(29-13)17-14(26)15(27)20(30-17)25-5-4-12-18(22)23-8-24-19(12)25/h2-6,8,13-17,20,26-27H,7H2,1H3,(H2,22,23,24)/t13?,14-,15+,16+,17-,20+/m0/s1
InChIKeyLZOCADXQVPMWPC-CHGXTBDYSA-N
XLogP1.57
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol with MolForge

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Related Compounds

7-[(5R)-5-C-(4-Chlorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122497020
Prmt5-IN-2
CID 122497021
Lly-283
CID 122669401
US10428104, Example 112
CID 122497045
US11220524, Example 20
CID 154029228
2-[[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetaldehyde
CID 138753159
Prmt5-IN-14
CID 137479770
(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 168274283
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(2,2-dimethoxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135308090
US10711007, Example 22
CID 139488372
US10711007, Example 68
CID 139488381
US10711007, Example 1A
CID 139488414

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (CID 139488551) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is COC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)O1.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The InChIKey is LZOCADXQVPMWPC-CHGXTBDYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-28-13-7-9-6-10(21)2-3-11(9)16(29-13)17-14(26)15(27)20(30-17)25-5-4-12-18(22)23-8-24-19(12)25/h2-6,8,13-17,20,26-27H,7H2,1H3,(H2,22,23,24)/t13?,14-,15+,16+,17-,20+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol has a molecular weight of 432.86 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-methoxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 139488551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).