2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid

C18H26N6O8S — CID 16660462

IUPAC2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)NCc1nc(NC2CCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H26N6O8S/c25-6-10-14(27)15(28)18(32-10)24-8-20-13-16(21-9-3-1-2-4-9)22-11(23-17(13)24)5-19-12(26)7-33(29,30)31/h8-10,14-15,18,25,27-28H,1-7H2,(H,19,26)(H,21,22,23)(H,29,30,31)/t10-,14-,15-,18?/m1/s1
InChIKeyJDLAHRDZDHFPAA-ZBSNKJFMSA-N
MW486.51 g/mol
LogP-1.70
Rot. Bonds8

About 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid

2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid (PubChem CID 16660462) has the molecular formula C18H26N6O8S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid
PubChem CID16660462
Molecular FormulaC18H26N6O8S
Molecular Weight486.51 g/mol
Exact Mass486.15
IUPAC Name2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)NCc1nc(NC2CCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H26N6O8S/c25-6-10-14(27)15(28)18(32-10)24-8-20-13-16(21-9-3-1-2-4-9)22-11(23-17(13)24)5-19-12(26)7-33(29,30)31/h8-10,14-15,18,25,27-28H,1-7H2,(H,19,26)(H,21,22,23)(H,29,30,31)/t10-,14-,15-,18?/m1/s1
InChIKeyJDLAHRDZDHFPAA-ZBSNKJFMSA-N
XLogP-1.70
TPSA209.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.51
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

4-[[6-(cyclopentylamino)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
CID 87201702
4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
CID 42614054
(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
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid (CID 16660462) is 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)NCc1nc(NC2CCCC2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid?
The InChIKey is JDLAHRDZDHFPAA-ZBSNKJFMSA-N. The full InChI is InChI=1S/C18H26N6O8S/c25-6-10-14(27)15(28)18(32-10)24-8-20-13-16(21-9-3-1-2-4-9)22-11(23-17(13)24)5-19-12(26)7-33(29,30)31/h8-10,14-15,18,25,27-28H,1-7H2,(H,19,26)(H,21,22,23)(H,29,30,31)/t10-,14-,15-,18?/m1/s1.
What are the key properties of 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid?
2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid has a molecular weight of 486.51 g/mol, XLogP of -1.70, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 16660462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).