(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H20ClN3O5 — CID 162648482

IUPAC(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)COc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20ClN3O5/c1-7(2)5-23-14-10-8(16)3-19(13(10)17-6-18-14)15-12(22)11(21)9(4-20)24-15/h3,6-7,9,11-12,15,20-22H,4-5H2,1-2H3/t9-,11-,12-,15-/m1/s1
InChIKeyARQGFRQPUOMAKZ-SDBHATRESA-N
MW357.79 g/mol
LogP0.73
Rot. Bonds5

About (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162648482) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID162648482
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Name(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)COc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20ClN3O5/c1-7(2)5-23-14-10-8(16)3-19(13(10)17-6-18-14)15-12(22)11(21)9(4-20)24-15/h3,6-7,9,11-12,15,20-22H,4-5H2,1-2H3/t9-,11-,12-,15-/m1/s1
InChIKeyARQGFRQPUOMAKZ-SDBHATRESA-N
XLogP0.73
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

5-Chlorotubercidin
CID 97453
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
CID 76318240
(2R,3R,4S,5R)-2-(5-ethynyl-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 76332779
(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102381564
(2R,3R,4S,5R)-2-(5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102381565
(2R,3R,4S,5R)-2-(5-chloro-4-propan-2-yloxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769404
(2R,3R,4S,5R)-2-(5-chloro-4-propoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769410
(2R,3R,4S,5R)-2-(5-chloro-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769412
(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769414
(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11675198
(2R,3S,4R,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 145990374
(2R,3R,4S,5R)-2-(5-chloro-4-pentoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162658700

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 162648482) is (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)COc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ARQGFRQPUOMAKZ-SDBHATRESA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-7(2)5-23-14-10-8(16)3-19(13(10)17-6-18-14)15-12(22)11(21)9(4-20)24-15/h3,6-7,9,11-12,15,20-22H,4-5H2,1-2H3/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 357.79 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162648482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).