N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride

C22H36ClN7O6 — CID 171699961

IUPACN-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1.Cl
InChIInChI=1S/C22H35N7O6.ClH/c1-13(30)24-8-6-5-7-15(23)19(32)28-10-14(31)9-22(2,35)16(11-28)29-12-25-18-17(29)20(33)27(4)21(34)26(18)3;/h12,14-16,31,35H,5-11,23H2,1-4H3,(H,24,30);1H/t14-,15+,16+,22+;/m1./s1
InChIKeyZWQGIIJVPRODQW-UULURHHSSA-N
MW530.03 g/mol
LogP-1.63
Rot. Bonds7

About N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride

N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride (PubChem CID 171699961) has the molecular formula C22H36ClN7O6 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride
PubChem CID171699961
Molecular FormulaC22H36ClN7O6
Molecular Weight530.03 g/mol
Exact Mass529.24
IUPAC NameN-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1.Cl
InChIInChI=1S/C22H35N7O6.ClH/c1-13(30)24-8-6-5-7-15(23)19(32)28-10-14(31)9-22(2,35)16(11-28)29-12-25-18-17(29)20(33)27(4)21(34)26(18)3;/h12,14-16,31,35H,5-11,23H2,1-4H3,(H,24,30);1H/t14-,15+,16+,22+;/m1./s1
InChIKeyZWQGIIJVPRODQW-UULURHHSSA-N
XLogP-1.63
TPSA177.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride?
The IUPAC name of N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride (CID 171699961) is N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride?
The canonical SMILES for N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride is CC(=O)NCCCC[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1.Cl.
What is the InChIKey of N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride?
The InChIKey is ZWQGIIJVPRODQW-UULURHHSSA-N. The full InChI is InChI=1S/C22H35N7O6.ClH/c1-13(30)24-8-6-5-7-15(23)19(32)28-10-14(31)9-22(2,35)16(11-28)29-12-25-18-17(29)20(33)27(4)21(34)26(18)3;/h12,14-16,31,35H,5-11,23H2,1-4H3,(H,24,30);1H/t14-,15+,16+,22+;/m1./s1.
What are the key properties of N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride?
N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride has a molecular weight of 530.03 g/mol, XLogP of -1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride is sourced from PubChem (CID 171699961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).