(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C15H21ClN4O3 — CID 90008150

IUPAC(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)16/h4,6,8,11-13,17,21-23H,5H2,1-3H3/t8-,11+,12-,13+/m1/s1
InChIKeyWPIDOXUROZNRBK-NZBQSGDWSA-N
MW340.81 g/mol
LogP0.85
Rot. Bonds2

About (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 90008150) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID90008150
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)16/h4,6,8,11-13,17,21-23H,5H2,1-3H3/t8-,11+,12-,13+/m1/s1
InChIKeyWPIDOXUROZNRBK-NZBQSGDWSA-N
XLogP0.85
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 90008150) is (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is CC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is WPIDOXUROZNRBK-NZBQSGDWSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-15(2,3)20-8(5-21)12(22)13(23)11(20)7-4-17-10-9(7)18-6-19-14(10)16/h4,6,8,11-13,17,21-23H,5H2,1-3H3/t8-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 340.81 g/mol, XLogP of 0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1-tert-butyl-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 90008150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).