(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

C18H15ClN4O5 — CID 165024101

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15ClN4O5/c19-7-1-2-8-10(5-7)18(26)28-13(8)14-11(24)12(25)17(27-14)23-4-3-9-15(20)21-6-22-16(9)23/h1-6,11-14,17,24-25H,(H2,20,21,22)/t11-,12+,13+,14-,17+/m0/s1
InChIKeyLPOAVJUYEHAZNY-GMIGGYDBSA-N
MW402.79 g/mol
LogP1.20
Rot. Bonds2

About (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

(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 (PubChem CID 165024101) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165024101
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15ClN4O5/c19-7-1-2-8-10(5-7)18(26)28-13(8)14-11(24)12(25)17(27-14)23-4-3-9-15(20)21-6-22-16(9)23/h1-6,11-14,17,24-25H,(H2,20,21,22)/t11-,12+,13+,14-,17+/m0/s1
InChIKeyLPOAVJUYEHAZNY-GMIGGYDBSA-N
XLogP1.20
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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
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,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
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
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488434
(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,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
(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
(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
CID 139488502
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
CID 155169693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is LPOAVJUYEHAZNY-GMIGGYDBSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c19-7-1-2-8-10(5-7)18(26)28-13(8)14-11(24)12(25)17(27-14)23-4-3-9-15(20)21-6-22-16(9)23/h1-6,11-14,17,24-25H,(H2,20,21,22)/t11-,12+,13+,14-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.79 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165024101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).