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

C19H18Cl2N4O4 — CID 155310836

IUPAC(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18Cl2N4O4/c20-11-5-8-2-4-28-15(10(8)6-12(11)21)16-13(26)14(27)19(29-16)25-3-1-9-17(22)23-7-24-18(9)25/h1,3,5-7,13-16,19,26-27H,2,4H2,(H2,22,23,24)/t13-,14+,15+,16-,19?/m0/s1
InChIKeyJZUYFQWEDPPVCE-XIYBEJTNSA-N
MW437.28 g/mol
LogP2.25
Rot. Bonds2

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

(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (PubChem CID 155310836) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
PubChem CID155310836
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC Name(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18Cl2N4O4/c20-11-5-8-2-4-28-15(10(8)6-12(11)21)16-13(26)14(27)19(29-16)25-3-1-9-17(22)23-7-24-18(9)25/h1,3,5-7,13-16,19,26-27H,2,4H2,(H2,22,23,24)/t13-,14+,15+,16-,19?/m0/s1
InChIKeyJZUYFQWEDPPVCE-XIYBEJTNSA-N
XLogP2.25
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
CID 175493243
(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 165062759
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488492
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-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;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101
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
(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488438
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine;(2S,3S,4R,5R)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;methane
CID 159006274
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
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488585
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (CID 155310836) is (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is Nc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The InChIKey is JZUYFQWEDPPVCE-XIYBEJTNSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c20-11-5-8-2-4-28-15(10(8)6-12(11)21)16-13(26)14(27)19(29-16)25-3-1-9-17(22)23-7-24-18(9)25/h1,3,5-7,13-16,19,26-27H,2,4H2,(H2,22,23,24)/t13-,14+,15+,16-,19?/m0/s1.
What are the key properties of (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol has a molecular weight of 437.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 155310836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).