(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H18ClN5O4 — CID 90702412

IUPAC(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18ClN5O4/c15-14-17-11(19-3-1-2-4-19)8-12(18-14)20(6-16-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,1-5H2/t7-,9-,10-,13?/m1/s1
InChIKeyQQPTUCXSADSPDF-RJNFYWFKSA-N
MW355.78 g/mol
LogP-0.31
Rot. Bonds3

About (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90702412) has the molecular formula C14H18ClN5O4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID90702412
Molecular FormulaC14H18ClN5O4
Molecular Weight355.78 g/mol
Exact Mass355.10
IUPAC Name(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H18ClN5O4/c15-14-17-11(19-3-1-2-4-19)8-12(18-14)20(6-16-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,1-5H2/t7-,9-,10-,13?/m1/s1
InChIKeyQQPTUCXSADSPDF-RJNFYWFKSA-N
XLogP-0.31
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163377818
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
2-amino-4-[[(2S,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 24947763
(2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 101469168

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 90702412) is (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QQPTUCXSADSPDF-RJNFYWFKSA-N. The full InChI is InChI=1S/C14H18ClN5O4/c15-14-17-11(19-3-1-2-4-19)8-12(18-14)20(6-16-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,1-5H2/t7-,9-,10-,13?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 355.78 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90702412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).