3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid

C39H39N7O10S2 — CID 143098976

IUPAC3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCc3ccc(COc4nc(N)nc(C)c4C)cc3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C39H39N7O10S2/c1-21-22(2)44-39(42)45-37(21)55-20-24-12-10-23(11-13-24)19-43-31(47)9-6-18-46(3)38(48)26-8-5-4-7-25(26)32-27-14-16-29(40)35(57(49,50)51)33(27)56-34-28(32)15-17-30(41)36(34)58(52,53)54/h4-5,7-8,10-17,40H,6,9,18-20,41H2,1-3H3,(H,43,47)(H2,42,44,45)(H,49,50,51)(H,52,53,54)/b40-29+
InChIKeyAQVWKJNHJLJXQR-JVFAEYSFSA-N
MW829.91 g/mol
LogP4.50
Rot. Bonds13

About 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid

3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid (PubChem CID 143098976) has the molecular formula C39H39N7O10S2 and a molecular weight of 829.91 g/mol. Its IUPAC name is 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid.

Molecular Properties

Compound Name3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
PubChem CID143098976
Molecular FormulaC39H39N7O10S2
Molecular Weight829.91 g/mol
Exact Mass829.22
IUPAC Name3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCc3ccc(COc4nc(N)nc(C)c4C)cc3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C39H39N7O10S2/c1-21-22(2)44-39(42)45-37(21)55-20-24-12-10-23(11-13-24)19-43-31(47)9-6-18-46(3)38(48)26-8-5-4-7-25(26)32-27-14-16-29(40)35(57(49,50)51)33(27)56-34-28(32)15-17-30(41)36(34)58(52,53)54/h4-5,7-8,10-17,40H,6,9,18-20,41H2,1-3H3,(H,43,47)(H2,42,44,45)(H,49,50,51)(H,52,53,54)/b40-29+
InChIKeyAQVWKJNHJLJXQR-JVFAEYSFSA-N
XLogP4.50
TPSA282.19 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.91
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid with MolForge

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Related Compounds

4-((4-(((2-amino-6-fluoropyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253279
N-(9-(5-((4-(((2-amino-6-(trifluoromethyl)pyrimidin-4-yl)oxy)methyl)-2-fluorobenzyl)carbamoyl)-2-((N,N-dimethylsulfamoyl)carbamoyl)phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene)-N-methylmethanaminium
CID 178253306
4-((4-(((2-amino-6-(trifluoromethyl)pyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253313
[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]acetamide;chloride
CID 158973498
4-((4-(((2-amino-6-(dimethylamino)pyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253221
4-((4-(((2-amino-6-methylpyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253316
4-((4-(((2-amino-6-methoxypyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253317
4-((4-(((2,6-diaminopyrimidin-4-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 178253334
3-Amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 16153999
3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 25082687
[9-[4-[[4-[(2-Amino-6-methylpyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 57783578
[9-[5-[[4-[(2-Amino-6-methylpyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 57783581

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The IUPAC name of 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid (CID 143098976) is 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid.
What is the SMILES notation for 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The canonical SMILES for 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCc3ccc(COc4nc(N)nc(C)c4C)cc3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?
The InChIKey is AQVWKJNHJLJXQR-JVFAEYSFSA-N. The full InChI is InChI=1S/C39H39N7O10S2/c1-21-22(2)44-39(42)45-37(21)55-20-24-12-10-23(11-13-24)19-43-31(47)9-6-18-46(3)38(48)26-8-5-4-7-25(26)32-27-14-16-29(40)35(57(49,50)51)33(27)56-34-28(32)15-17-30(41)36(34)58(52,53)54/h4-5,7-8,10-17,40H,6,9,18-20,41H2,1-3H3,(H,43,47)(H2,42,44,45)(H,49,50,51)(H,52,53,54)/b40-29+.
What are the key properties of 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?
3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid has a molecular weight of 829.91 g/mol, XLogP of 4.50, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-[2-[[4-[[4-[(2-amino-5,6-dimethylpyrimidin-4-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid is sourced from PubChem (CID 143098976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).