tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate

C23H30N6O6 — CID 15036668

IUPACtert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C23H30N6O6/c1-23(2,3)35-21(33)13-6-4-12(5-7-13)8-9-25-22-27-18(24)15-19(28-22)29(11-26-15)20-17(32)16(31)14(10-30)34-20/h4-7,11,14,16-17,20,30-32H,8-10H2,1-3H3,(H3,24,25,27,28)/t14-,16-,17-,20-/m1/s1
InChIKeyYWDPABSCINWVNP-WVSUBDOOSA-N
MW486.53 g/mol
LogP0.63
Rot. Bonds7

About tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate

tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate (PubChem CID 15036668) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate
PubChem CID15036668
Molecular FormulaC23H30N6O6
Molecular Weight486.53 g/mol
Exact Mass486.22
IUPAC Nametert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C23H30N6O6/c1-23(2,3)35-21(33)13-6-4-12(5-7-13)8-9-25-22-27-18(24)15-19(28-22)29(11-26-15)20-17(32)16(31)14(10-30)34-20/h4-7,11,14,16-17,20,30-32H,8-10H2,1-3H3,(H3,24,25,27,28)/t14-,16-,17-,20-/m1/s1
InChIKeyYWDPABSCINWVNP-WVSUBDOOSA-N
XLogP0.63
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate (CID 15036668) is tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate?
The InChIKey is YWDPABSCINWVNP-WVSUBDOOSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-23(2,3)35-21(33)13-6-4-12(5-7-13)8-9-25-22-27-18(24)15-19(28-22)29(11-26-15)20-17(32)16(31)14(10-30)34-20/h4-7,11,14,16-17,20,30-32H,8-10H2,1-3H3,(H3,24,25,27,28)/t14-,16-,17-,20-/m1/s1.
What are the key properties of tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate?
tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate has a molecular weight of 486.53 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]benzoate is sourced from PubChem (CID 15036668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).