(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

C61H81N13O14S2 — CID 157186892

About (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate (PubChem CID 157186892) has the molecular formula C61H81N13O14S2 and a molecular weight of 1284.53 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate.

Molecular Properties

• Compound Name: (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
• PubChem CID: 157186892
• Molecular Formula: C61H81N13O14S2
• Molecular Weight: 1284.53 g/mol
• Exact Mass: 1283.55
• IUPAC Name: (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
• SMILES: CS(=O)(=O)NCCOCCOCCOCCn1nncc1CCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@@H](N)CC[C@H](N)C(=O)O.O=S(=O)([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
• InChI: InChI=1S/C31H30N2O4S.C30H51N11O10S/c34-38(35,36)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)37-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31;1-52(45,46)38-7-10-47-12-14-49-15-13-48-11-8-41-21(17-37-39-41)4-2-3-9-50-26-23(16-20(31)5-6-22(32)30(43)44)51-29(25(26)42)40-19-36-24-27(33)34-18-35-28(24)40/h1-2,9,12,17-18H,3-8,10-11,13-16H2;17-20,22-23,25-26,29,38,42H,2-16,31-32H2,1H3,(H,43,44)(H2,33,34,35)/t;20-,22-,23+,25+,26+,29+/m.0/s1
• InChIKey: APFNJRFSEZRQQI-ITCGZAPGSA-N
• XLogP: 1.20
• TPSA: 374.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.53
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate (CID 157186892) is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate.

What is the SMILES notation for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The canonical SMILES for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate is CS(=O)(=O)NCCOCCOCCOCCn1nncc1CCCCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@@H](N)CC[C@H](N)C(=O)O.O=S(=O)([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.

What is the InChIKey of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

The InChIKey is APFNJRFSEZRQQI-ITCGZAPGSA-N. The full InChI is InChI=1S/C31H30N2O4S.C30H51N11O10S/c34-38(35,36)26-12-2-1-9-21(26)27-24-17-19-7-3-13-32-15-5-10-22(28(19)32)30(24)37-31-23-11-6-16-33-14-4-8-20(29(23)33)18-25(27)31;1-52(45,46)38-7-10-47-12-14-49-15-13-48-11-8-41-21(17-37-39-41)4-2-3-9-50-26-23(16-20(31)5-6-22(32)30(43)44)51-29(25(26)42)40-19-36-24-27(33)34-18-35-28(24)40/h1-2,9,12,17-18H,3-8,10-11,13-16H2;17-20,22-23,25-26,29,38,42H,2-16,31-32H2,1H3,(H,43,44)(H2,33,34,35)/t;20-,22-,23+,25+,26+,29+/m.0/s1.

What are the key properties of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate?

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate has a molecular weight of 1284.53 g/mol, XLogP of 1.20, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[4-[3-[2-[2-[2-[2-(methanesulfonamido)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]oxolan-2-yl]hexanoic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate is sourced from PubChem (CID 157186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).