3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride

C24H34ClN7O8 — CID 87326378

IUPAC3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride
SMILESCCN(C=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl.O
InChIInChI=1S/C24H31N7O7.ClH.H2O/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34;;/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29);1H;1H2/t17-,18+,19-,22?,23+;;/m0../s1
InChIKeyAJKHDGOLLWJDID-ATASEDISSA-N
MW584.03 g/mol
LogP-0.91
Rot. Bonds12

About 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride

3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride (PubChem CID 87326378) has the molecular formula C24H34ClN7O8 and a molecular weight of 584.03 g/mol. Its IUPAC name is 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride
PubChem CID87326378
Molecular FormulaC24H34ClN7O8
Molecular Weight584.03 g/mol
Exact Mass583.22
IUPAC Name3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride
SMILESCCN(C=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl.O
InChIInChI=1S/C24H31N7O7.ClH.H2O/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34;;/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29);1H;1H2/t17-,18+,19-,22?,23+;;/m0../s1
InChIKeyAJKHDGOLLWJDID-ATASEDISSA-N
XLogP-0.91
TPSA240.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride with MolForge

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Related Compounds

3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
CID 155061375
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;formic acid
CID 70026027
(3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876406
(2R,3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70025964
4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide
CID 56616293
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid
CID 71008860
3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide
CID 54066917
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aR)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 46780926

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride?
The IUPAC name of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride (CID 87326378) is 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride.
What is the SMILES notation for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride?
The canonical SMILES for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride is CCN(C=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl.O.
What is the InChIKey of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride?
The InChIKey is AJKHDGOLLWJDID-ATASEDISSA-N. The full InChI is InChI=1S/C24H31N7O7.ClH.H2O/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34;;/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29);1H;1H2/t17-,18+,19-,22?,23+;;/m0../s1.
What are the key properties of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride?
3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride has a molecular weight of 584.03 g/mol, XLogP of -0.91, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 87326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).