CID 158799054

C67H97BCl2N19O24+ — CID 158799054

IUPAC—
SMILESCC(=O)N[C@H](C(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C.CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2cn(C)c3c(=O)[nH]c(N)nc23)[C@H](O)[C@@H]1O.Cl.Cl.Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.Cn1cc([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21.[B]C(C)=O
InChIInChI=1S/C21H30N6O7.C17H25N5O6.C15H20N4O5.C12H16N4O5.C2H3BO.2ClH/c1-9(2)12(23-10(3)28)19(30)31-7-11-14-15(34-21(4,5)33-14)18(32-11)27-8-26(6)13-16(27)24-20(22)25-17(13)29;1-6(2)9(18)16(26)27-5-8-12(23)13(24)14(28-8)7-4-22(3)11-10(7)20-17(19)21-15(11)25;1-15(2)23-11-7(5-20)22-10(12(11)24-15)6-4-19(3)9-8(6)17-14(16)18-13(9)21;1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10;1-2(3)4;;/h8-9,11-12,14-15,18H,7H2,1-6H3,(H3-,22,23,24,25,28,29);4,6,8-9,12-14,23-24H,5,18H2,1-3H3,(H3,19,20,21,25);4,7,10-12,20H,5H2,1-3H3,(H3,16,17,18,21);2,5,8-10,17-19H,3H2,1H3,(H3,13,14,15,20);1H3;2*1H/p+1/t11-,12+,14-,15-,18-;8-,9+,12-,13-,14+;7-,10+,11-,12+;5-,8-,9-,10+;;;/m1111.../s1
InChIKeyQWELVFRULRWTRA-VLNITVCCSA-O
MW1634.34 g/mol
LogP-3.88
Rot. Bonds15

About CID 158799054

CID 158799054 (PubChem CID 158799054) has the molecular formula C67H97BCl2N19O24+ and a molecular weight of 1634.34 g/mol.

Molecular Properties

Compound NameCID 158799054
PubChem CID158799054
Molecular FormulaC67H97BCl2N19O24+
Molecular Weight1634.34 g/mol
Exact Mass1632.64
IUPAC Name—
SMILESCC(=O)N[C@H](C(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C.CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2cn(C)c3c(=O)[nH]c(N)nc23)[C@H](O)[C@@H]1O.Cl.Cl.Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.Cn1cc([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21.[B]C(C)=O
InChIInChI=1S/C21H30N6O7.C17H25N5O6.C15H20N4O5.C12H16N4O5.C2H3BO.2ClH/c1-9(2)12(23-10(3)28)19(30)31-7-11-14-15(34-21(4,5)33-14)18(32-11)27-8-26(6)13-16(27)24-20(22)25-17(13)29;1-6(2)9(18)16(26)27-5-8-12(23)13(24)14(28-8)7-4-22(3)11-10(7)20-17(19)21-15(11)25;1-15(2)23-11-7(5-20)22-10(12(11)24-15)6-4-19(3)9-8(6)17-14(16)18-13(9)21;1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10;1-2(3)4;;/h8-9,11-12,14-15,18H,7H2,1-6H3,(H3-,22,23,24,25,28,29);4,6,8-9,12-14,23-24H,5,18H2,1-3H3,(H3,19,20,21,25);4,7,10-12,20H,5H2,1-3H3,(H3,16,17,18,21);2,5,8-10,17-19H,3H2,1H3,(H3,13,14,15,20);1H3;2*1H/p+1/t11-,12+,14-,15-,18-;8-,9+,12-,13-,14+;7-,10+,11-,12+;5-,8-,9-,10+;;;/m1111.../s1
InChIKeyQWELVFRULRWTRA-VLNITVCCSA-O
XLogP-3.88
TPSA630.69 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.34
LogP ≤ 5-3.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 157139589
[(4R,6R,6aR)-4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;9-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-8-bromo-1H-purin-6-one;2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,4R,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 161087936
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174296139
[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 136626768
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;imidazol-3-ide
CID 158457666
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
2-amino-9-[3-hydroxy-4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300079
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 158660850

Frequently Asked Questions

What is the IUPAC name of CID 158799054?
The IUPAC name of CID 158799054 (CID 158799054) is not available.
What is the SMILES notation for CID 158799054?
The canonical SMILES for CID 158799054 is CC(=O)N[C@H](C(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C.CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](c2cn(C)c3c(=O)[nH]c(N)nc23)[C@H](O)[C@@H]1O.Cl.Cl.Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.Cn1cc([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21.[B]C(C)=O.
What is the InChIKey of CID 158799054?
The InChIKey is QWELVFRULRWTRA-VLNITVCCSA-O. The full InChI is InChI=1S/C21H30N6O7.C17H25N5O6.C15H20N4O5.C12H16N4O5.C2H3BO.2ClH/c1-9(2)12(23-10(3)28)19(30)31-7-11-14-15(34-21(4,5)33-14)18(32-11)27-8-26(6)13-16(27)24-20(22)25-17(13)29;1-6(2)9(18)16(26)27-5-8-12(23)13(24)14(28-8)7-4-22(3)11-10(7)20-17(19)21-15(11)25;1-15(2)23-11-7(5-20)22-10(12(11)24-15)6-4-19(3)9-8(6)17-14(16)18-13(9)21;1-16-2-4(6-7(16)11(20)15-12(13)14-6)10-9(19)8(18)5(3-17)21-10;1-2(3)4;;/h8-9,11-12,14-15,18H,7H2,1-6H3,(H3-,22,23,24,25,28,29);4,6,8-9,12-14,23-24H,5,18H2,1-3H3,(H3,19,20,21,25);4,7,10-12,20H,5H2,1-3H3,(H3,16,17,18,21);2,5,8-10,17-19H,3H2,1H3,(H3,13,14,15,20);1H3;2*1H/p+1/t11-,12+,14-,15-,18-;8-,9+,12-,13-,14+;7-,10+,11-,12+;5-,8-,9-,10+;;;/m1111.../s1.
What are the key properties of CID 158799054?
CID 158799054 has a molecular weight of 1634.34 g/mol, XLogP of -3.88, 15 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158799054 is sourced from PubChem (CID 158799054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).