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

C23H28N6O8S — CID 42614054

IUPAC4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
SMILESO=C(NCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H28N6O8S/c30-10-15-18(31)19(32)23(37-15)29-11-25-17-20(26-13-3-1-2-4-13)27-16(28-21(17)29)9-24-22(33)12-5-7-14(8-6-12)38(34,35)36/h5-8,11,13,15,18-19,23,30-32H,1-4,9-10H2,(H,24,33)(H,26,27,28)(H,34,35,36)/t15-,18-,19-,23-/m1/s1
InChIKeyMBEYBCOUHIPHTC-VZKMNXCRSA-N
MW548.58 g/mol
LogP-0.03
Rot. Bonds8

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

4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid (PubChem CID 42614054) has the molecular formula C23H28N6O8S and a molecular weight of 548.58 g/mol. Its IUPAC name is 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
PubChem CID42614054
Molecular FormulaC23H28N6O8S
Molecular Weight548.58 g/mol
Exact Mass548.17
IUPAC Name4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid
SMILESO=C(NCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H28N6O8S/c30-10-15-18(31)19(32)23(37-15)29-11-25-17-20(26-13-3-1-2-4-13)27-16(28-21(17)29)9-24-22(33)12-5-7-14(8-6-12)38(34,35)36/h5-8,11,13,15,18-19,23,30-32H,1-4,9-10H2,(H,24,33)(H,26,27,28)(H,34,35,36)/t15-,18-,19-,23-/m1/s1
InChIKeyMBEYBCOUHIPHTC-VZKMNXCRSA-N
XLogP-0.03
TPSA209.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
2-[[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylamino]-2-oxoethanesulfonic acid
CID 16660462
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(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-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
1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide
CID 87767359
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid?
The IUPAC name of 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid (CID 42614054) is 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid?
The canonical SMILES for 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid is O=C(NCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid?
The InChIKey is MBEYBCOUHIPHTC-VZKMNXCRSA-N. The full InChI is InChI=1S/C23H28N6O8S/c30-10-15-18(31)19(32)23(37-15)29-11-25-17-20(26-13-3-1-2-4-13)27-16(28-21(17)29)9-24-22(33)12-5-7-14(8-6-12)38(34,35)36/h5-8,11,13,15,18-19,23,30-32H,1-4,9-10H2,(H,24,33)(H,26,27,28)(H,34,35,36)/t15-,18-,19-,23-/m1/s1.
What are the key properties of 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid?
4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid has a molecular weight of 548.58 g/mol, XLogP of -0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]methylcarbamoyl]benzenesulfonic acid is sourced from PubChem (CID 42614054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).