(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H20ClN3O5 — CID 155769414

IUPAC(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20ClN3O5/c1-2-3-4-23-14-10-8(16)5-19(13(10)17-7-18-14)15-12(22)11(21)9(6-20)24-15/h5,7,9,11-12,15,20-22H,2-4,6H2,1H3/t9-,11-,12-,15-/m1/s1
InChIKeyUJTXFSYBFDAMDK-SDBHATRESA-N
MW357.79 g/mol
LogP0.88
Rot. Bonds6

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

(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155769414) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155769414
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Name(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20ClN3O5/c1-2-3-4-23-14-10-8(16)5-19(13(10)17-7-18-14)15-12(22)11(21)9(6-20)24-15/h5,7,9,11-12,15,20-22H,2-4,6H2,1H3/t9-,11-,12-,15-/m1/s1
InChIKeyUJTXFSYBFDAMDK-SDBHATRESA-N
XLogP0.88
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Chlorotubercidin
CID 97453
5-Chloro-7-(2-C-methyl-b-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3011898
(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-(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-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162648482

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 155769414) is (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CCCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UJTXFSYBFDAMDK-SDBHATRESA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-2-3-4-23-14-10-8(16)5-19(13(10)17-7-18-14)15-12(22)11(21)9(6-20)24-15/h5,7,9,11-12,15,20-22H,2-4,6H2,1H3/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 357.79 g/mol, XLogP of 0.88, 6 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-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155769414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).