[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C48H57N10O9+ — CID 59482939

IUPAC[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)c1cc(C(=O)NCCCCC(=CN)C(=O)CCCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1-c1cc(N(C)C)cc2oc3cc(=[N+](C)C)ccc-3cc12
InChIInChI=1S/C48H56N10O9/c1-56(2)30-15-13-27-19-34-33(21-31(57(3)4)23-38(34)66-37(27)22-30)32-16-14-28(20-35(32)48(64)65-5)45(62)51-18-10-8-11-29(24-49)36(59)12-7-6-9-17-52-46(63)42-40(60)41(61)47(67-42)58-26-55-39-43(50)53-25-54-44(39)58/h13-16,19-26,40-42,47,60-61H,6-12,17-18H2,1-5H3,(H5-,49,50,51,52,53,54,59,62,63)/p+1/t40-,41+,42-,47+/m0/s1
InChIKeyKSPSYEJQSYULFQ-YAYWELOXSA-O
MW918.04 g/mol
LogP3.12
Rot. Bonds18

About [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 59482939) has the molecular formula C48H57N10O9+ and a molecular weight of 918.04 g/mol. Its IUPAC name is [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID59482939
Molecular FormulaC48H57N10O9+
Molecular Weight918.04 g/mol
Exact Mass917.43
IUPAC Name[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)c1cc(C(=O)NCCCCC(=CN)C(=O)CCCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1-c1cc(N(C)C)cc2oc3cc(=[N+](C)C)ccc-3cc12
InChIInChI=1S/C48H56N10O9/c1-56(2)30-15-13-27-19-34-33(21-31(57(3)4)23-38(34)66-37(27)22-30)32-16-14-28(20-35(32)48(64)65-5)45(62)51-18-10-8-11-29(24-49)36(59)12-7-6-9-17-52-46(63)42-40(60)41(61)47(67-42)58-26-55-39-43(50)53-25-54-44(39)58/h13-16,19-26,40-42,47,60-61H,6-12,17-18H2,1-5H3,(H5-,49,50,51,52,53,54,59,62,63)/p+1/t40-,41+,42-,47+/m0/s1
InChIKeyKSPSYEJQSYULFQ-YAYWELOXSA-O
XLogP3.12
TPSA266.29 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.04
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 59482939) is [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COC(=O)c1cc(C(=O)NCCCCC(=CN)C(=O)CCCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1-c1cc(N(C)C)cc2oc3cc(=[N+](C)C)ccc-3cc12.
What is the InChIKey of [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is KSPSYEJQSYULFQ-YAYWELOXSA-O. The full InChI is InChI=1S/C48H56N10O9/c1-56(2)30-15-13-27-19-34-33(21-31(57(3)4)23-38(34)66-37(27)22-30)32-16-14-28(20-35(32)48(64)65-5)45(62)51-18-10-8-11-29(24-49)36(59)12-7-6-9-17-52-46(63)42-40(60)41(61)47(67-42)58-26-55-39-43(50)53-25-54-44(39)58/h13-16,19-26,40-42,47,60-61H,6-12,17-18H2,1-5H3,(H5-,49,50,51,52,53,54,59,62,63)/p+1/t40-,41+,42-,47+/m0/s1.
What are the key properties of [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 918.04 g/mol, XLogP of 3.12, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[[5-(aminomethylidene)-11-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]-6-oxoundecyl]carbamoyl]-2-methoxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).