5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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

C54H65N9O10S2 — CID 58332701

IUPAC5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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
SMILESO=C(CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)[C@@H]1O)CCCCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C54H65N9O10S2/c64-35(13-3-1-5-19-55-52-45-53(57-31-56-52)63(32-58-45)54-49(66)48(65)42(72-54)30-60-25-26-60)14-4-2-6-20-59-74(67,68)36-17-18-37(43(29-36)75(69,70)71)44-40-27-33-11-7-21-61-23-9-15-38(46(33)61)50(40)73-51-39-16-10-24-62-22-8-12-34(47(39)62)28-41(44)51/h17-18,27-29,31-32,42,48-49,54,59,65-66H,1-16,19-26,30H2,(H-,55,56,57,69,70,71)/t42-,48?,49+,54-/m1/s1
InChIKeyXIVRPFLHLVRHCM-NSPMQNHESA-N
MW1064.30 g/mol
LogP3.18
Rot. Bonds20

About 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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

5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 58332701) has the molecular formula C54H65N9O10S2 and a molecular weight of 1064.30 g/mol. Its IUPAC name is 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 Name5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 CID58332701
Molecular FormulaC54H65N9O10S2
Molecular Weight1064.30 g/mol
Exact Mass1063.43
IUPAC Name5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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
SMILESO=C(CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)[C@@H]1O)CCCCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C54H65N9O10S2/c64-35(13-3-1-5-19-55-52-45-53(57-31-56-52)63(32-58-45)54-49(66)48(65)42(72-54)30-60-25-26-60)14-4-2-6-20-59-74(67,68)36-17-18-37(43(29-36)75(69,70)71)44-40-27-33-11-7-21-61-23-9-15-38(46(33)61)50(40)73-51-39-16-10-24-62-22-8-12-34(47(39)62)28-41(44)51/h17-18,27-29,31-32,42,48-49,54,59,65-66H,1-16,19-26,30H2,(H-,55,56,57,69,70,71)/t42-,48?,49+,54-/m1/s1
InChIKeyXIVRPFLHLVRHCM-NSPMQNHESA-N
XLogP3.18
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.30
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 58332701) is 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 O=C(CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)[C@@H]1O)CCCCCNS(=O)(=O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 XIVRPFLHLVRHCM-NSPMQNHESA-N. The full InChI is InChI=1S/C54H65N9O10S2/c64-35(13-3-1-5-19-55-52-45-53(57-31-56-52)63(32-58-45)54-49(66)48(65)42(72-54)30-60-25-26-60)14-4-2-6-20-59-74(67,68)36-17-18-37(43(29-36)75(69,70)71)44-40-27-33-11-7-21-61-23-9-15-38(46(33)61)50(40)73-51-39-16-10-24-62-22-8-12-34(47(39)62)28-41(44)51/h17-18,27-29,31-32,42,48-49,54,59,65-66H,1-16,19-26,30H2,(H-,55,56,57,69,70,71)/t42-,48?,49+,54-/m1/s1.
What are the key properties of 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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?
5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 1064.30 g/mol, XLogP of 3.18, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11-[[9-[(2R,3S,5R)-5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-6-oxoundecyl]sulfamoyl]-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 58332701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).