tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)

C52H78N10O17 — CID 135449284

IUPACtris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyYLDCUKJMEKGGFI-QCSRICIXSA-N
MW1115.25 g/mol
LogP1.55
Rot. Bonds14

About tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)

tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol) (PubChem CID 135449284) has the molecular formula C52H78N10O17 and a molecular weight of 1115.25 g/mol. Its IUPAC name is tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol).

Molecular Properties

Compound Nametris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)
PubChem CID135449284
Molecular FormulaC52H78N10O17
Molecular Weight1115.25 g/mol
Exact Mass1114.55
IUPAC Nametris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyYLDCUKJMEKGGFI-QCSRICIXSA-N
XLogP1.55
TPSA403.10 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.25
LogP ≤ 51.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)?
The IUPAC name of tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol) (CID 135449284) is tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol).
What is the SMILES notation for tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)?
The canonical SMILES for tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol) is CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)?
The InChIKey is YLDCUKJMEKGGFI-QCSRICIXSA-N. The full InChI is InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1.
What are the key properties of tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol)?
tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol) has a molecular weight of 1115.25 g/mol, XLogP of 1.55, 14 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-acetamidobenzoic acid);9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;tris(1-(dimethylamino)propan-2-ol) is sourced from PubChem (CID 135449284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).