(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H26BrN5O4S — CID 54392611

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCCCCCCCBr)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26BrN5O4S/c18-6-4-2-1-3-5-7-28-17-21-14(19)11-15(22-17)23(9-20-11)16-13(26)12(25)10(8-24)27-16/h9-10,12-13,16,24-26H,1-8H2,(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyVHSNIVPEEDJXOE-XNIJJKJLSA-N
MW476.40 g/mol
LogP1.46
Rot. Bonds10

About (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54392611) has the molecular formula C17H26BrN5O4S and a molecular weight of 476.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54392611
Molecular FormulaC17H26BrN5O4S
Molecular Weight476.40 g/mol
Exact Mass475.09
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCCCCCCCBr)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26BrN5O4S/c18-6-4-2-1-3-5-7-28-17-21-14(19)11-15(22-17)23(9-20-11)16-13(26)12(25)10(8-24)27-16/h9-10,12-13,16,24-26H,1-8H2,(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKeyVHSNIVPEEDJXOE-XNIJJKJLSA-N
XLogP1.46
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 46876144
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 54392611) is (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(SCCCCCCCBr)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VHSNIVPEEDJXOE-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H26BrN5O4S/c18-6-4-2-1-3-5-7-28-17-21-14(19)11-15(22-17)23(9-20-11)16-13(26)12(25)10(8-24)27-16/h9-10,12-13,16,24-26H,1-8H2,(H2,19,21,22)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 476.40 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54392611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).