(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C17H17ClFN4O4+ — CID 155706339

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1nc[nH+]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClFN4O4/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/p+1/t11-,12+,13-,14-,17-/m1/s1
InChIKeyGNXGZJMASXBQEJ-QFRSUPTLSA-O
MW395.80 g/mol
LogP0.58
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 155706339) has the molecular formula C17H17ClFN4O4+ and a molecular weight of 395.80 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID155706339
Molecular FormulaC17H17ClFN4O4+
Molecular Weight395.80 g/mol
Exact Mass395.09
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1nc[nH+]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClFN4O4/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/p+1/t11-,12+,13-,14-,17-/m1/s1
InChIKeyGNXGZJMASXBQEJ-QFRSUPTLSA-O
XLogP0.58
TPSA127.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482832
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3R,4S,5R)-2-(2-amino-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482724
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol
CID 172972606
(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
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482648
(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-chloro-4-fluorophenyl)methanol
CID 135307650
(3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(S)-hydroxy(phenyl)methyl]oxolane-3,4-diol
CID 166161383

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 155706339) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Nc1nc[nH+]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is GNXGZJMASXBQEJ-QFRSUPTLSA-O. The full InChI is InChI=1S/C17H16ClFN4O4/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/p+1/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 395.80 g/mol, XLogP of 0.58, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-5-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 155706339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).