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

C23H30N6O6 — CID 15690122

IUPACethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C23H30N6O6/c1-2-34-16(31)8-7-13-3-5-14(6-4-13)9-10-25-23-27-20(24)17-21(28-23)29(12-26-17)22-19(33)18(32)15(11-30)35-22/h3-6,12,15,18-19,22,30,32-33H,2,7-11H2,1H3,(H3,24,25,27,28)/t15-,18-,19-,22-/m1/s1
InChIKeyUDTMUBXFDYMWKX-CIVUBGFFSA-N
MW486.53 g/mol
LogP0.17
Rot. Bonds10

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

ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate (PubChem CID 15690122) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
PubChem CID15690122
Molecular FormulaC23H30N6O6
Molecular Weight486.53 g/mol
Exact Mass486.22
IUPAC Nameethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C23H30N6O6/c1-2-34-16(31)8-7-13-3-5-14(6-4-13)9-10-25-23-27-20(24)17-21(28-23)29(12-26-17)22-19(33)18(32)15(11-30)35-22/h3-6,12,15,18-19,22,30,32-33H,2,7-11H2,1H3,(H3,24,25,27,28)/t15-,18-,19-,22-/m1/s1
InChIKeyUDTMUBXFDYMWKX-CIVUBGFFSA-N
XLogP0.17
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate with MolForge

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Related Compounds

IB-Meca
CID 123683
Namodenoson
CID 3035850
CV-1808
CID 6917803
Cgs 21680
CID 3086599
Sonedenoson
CID 9910098
Benzyladenosine
CID 92208
(R)-Pia
CID 93205
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
Metrifudil
CID 65710
(125I)Apnea
CID 4397
Peneca
CID 9953255
5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5'-Deoxyadenosine
CID 56951879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate (CID 15690122) is ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate?
The InChIKey is UDTMUBXFDYMWKX-CIVUBGFFSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-2-34-16(31)8-7-13-3-5-14(6-4-13)9-10-25-23-27-20(24)17-21(28-23)29(12-26-17)22-19(33)18(32)15(11-30)35-22/h3-6,12,15,18-19,22,30,32-33H,2,7-11H2,1H3,(H3,24,25,27,28)/t15-,18-,19-,22-/m1/s1.
What are the key properties of ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate?
ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate has a molecular weight of 486.53 g/mol, XLogP of 0.17, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate is sourced from PubChem (CID 15690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).