(12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid

C44H57N9O20P3S2+ — CID 154589601

About (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid

(12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid (PubChem CID 154589601) has the molecular formula C44H57N9O20P3S2+ and a molecular weight of 1189.04 g/mol. Its IUPAC name is (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid.

Molecular Properties

• Compound Name: (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid
• PubChem CID: 154589601
• Molecular Formula: C44H57N9O20P3S2+
• Molecular Weight: 1189.04 g/mol
• Exact Mass: 1188.24
• IUPAC Name: (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid
• SMILES: CCN1/C2=C/C=C\C3=[N+](CCCCCC(=O)NCCNC(=O)O[C@@H]4[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](n5cnc6c(N)ncnc65)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C44H56N9O20P3S2/c1-4-51-31-14-12-27(77(64,65)66)20-29(31)43(2)23-44(3)30-21-28(78(67,68)69)13-15-32(30)52(35(44)10-8-9-34(43)51)18-7-5-6-11-36(54)46-16-17-47-42(56)71-39-26(22-70-75(60,61)73-76(62,63)72-74(57,58)59)19-33(38(39)55)53-25-50-37-40(45)48-24-49-41(37)53/h8-10,12-15,20-21,24-26,33,38-39,55H,4-7,11,16-19,22-23H2,1-3H3,(H9-,45,46,47,48,49,54,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1/t26-,33-,38+,39-,43?,44?/m1/s1
• InChIKey: XUZDLULXJBOAAT-MKEFGUQKSA-O
• XLogP: 3.64
• TPSA: 432.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.04
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid?

The IUPAC name of (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid (CID 154589601) is (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid.

What is the SMILES notation for (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid?

The canonical SMILES for (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid is CCN1/C2=C/C=C\C3=[N+](CCCCCC(=O)NCCNC(=O)O[C@@H]4[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](n5cnc6c(N)ncnc65)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid?

The InChIKey is XUZDLULXJBOAAT-MKEFGUQKSA-O. The full InChI is InChI=1S/C44H56N9O20P3S2/c1-4-51-31-14-12-27(77(64,65)66)20-29(31)43(2)23-44(3)30-21-28(78(67,68)69)13-15-32(30)52(35(44)10-8-9-34(43)51)18-7-5-6-11-36(54)46-16-17-47-42(56)71-39-26(22-70-75(60,61)73-76(62,63)72-74(57,58)59)19-33(38(39)55)53-25-50-37-40(45)48-24-49-41(37)53/h8-10,12-15,20-21,24-26,33,38-39,55H,4-7,11,16-19,22-23H2,1-3H3,(H9-,45,46,47,48,49,54,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1/t26-,33-,38+,39-,43?,44?/m1/s1.

What are the key properties of (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid?

(12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid has a molecular weight of 1189.04 g/mol, XLogP of 3.64, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid is sourced from PubChem (CID 154589601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).