(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride

C19H33ClN8O5 — CID 137347344

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
SMILESCN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C19H32N8O5.ClH/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);1H/t11-,12+,14+,15+,18+;/m0./s1
InChIKeyAQNAYBDJEQIDRZ-CPQMNCBCSA-N
MW488.98 g/mol
LogP-1.49
Rot. Bonds11

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride (PubChem CID 137347344) has the molecular formula C19H33ClN8O5 and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
PubChem CID137347344
Molecular FormulaC19H33ClN8O5
Molecular Weight488.98 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
SMILESCN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C19H32N8O5.ClH/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);1H/t11-,12+,14+,15+,18+;/m0./s1
InChIKeyAQNAYBDJEQIDRZ-CPQMNCBCSA-N
XLogP-1.49
TPSA189.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride with MolForge

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Related Compounds

2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
CID 171352566
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid
CID 165395356
(2S)-2-amino-5-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl-(2-iodoethyl)amino]pentanoic acid
CID 123808034
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
CID 164620233
CID 174755300
CID 174755300
(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
CID 170453305
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
CID 173246457
CID 173246457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride (CID 137347344) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride is CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride?
The InChIKey is AQNAYBDJEQIDRZ-CPQMNCBCSA-N. The full InChI is InChI=1S/C19H32N8O5.ClH/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);1H/t11-,12+,14+,15+,18+;/m0./s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride has a molecular weight of 488.98 g/mol, XLogP of -1.49, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 137347344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).