(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol

C18H19ClN4O3 — CID 135318860

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19ClN4O3/c19-10-3-1-9(2-4-10)14(24)12-7-13(16(26)15(12)25)23-6-5-11-17(20)21-8-22-18(11)23/h1-6,8,12-16,24-26H,7H2,(H2,20,21,22)/t12-,13-,14?,15-,16+/m1/s1
InChIKeyWUECYOXXDYDISU-YZDRTPDPSA-N
MW374.83 g/mol
LogP1.68
Rot. Bonds3

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (PubChem CID 135318860) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
PubChem CID135318860
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19ClN4O3/c19-10-3-1-9(2-4-10)14(24)12-7-13(16(26)15(12)25)23-6-5-11-17(20)21-8-22-18(11)23/h1-6,8,12-16,24-26H,7H2,(H2,20,21,22)/t12-,13-,14?,15-,16+/m1/s1
InChIKeyWUECYOXXDYDISU-YZDRTPDPSA-N
XLogP1.68
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol (CID 135318860) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
The InChIKey is WUECYOXXDYDISU-YZDRTPDPSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c19-10-3-1-9(2-4-10)14(24)12-7-13(16(26)15(12)25)23-6-5-11-17(20)21-8-22-18(11)23/h1-6,8,12-16,24-26H,7H2,(H2,20,21,22)/t12-,13-,14?,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol has a molecular weight of 374.83 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 135318860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).