(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C33H41IN10O6 — CID 46876506

IUPAC(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)Cc5ccc(N)c(I)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H41IN10O6/c1-2-37-31(49)28-26(47)27(48)32(50-28)44-17-41-25-29(36)42-33(43-30(25)44)40-12-11-19-5-3-18(4-6-19)8-10-23(45)38-13-14-39-24(46)16-20-7-9-22(35)21(34)15-20/h3-7,9,15,17,26-28,32,47-48H,2,8,10-14,16,35H2,1H3,(H,37,49)(H,38,45)(H,39,46)(H3,36,40,42,43)/t26-,27+,28-,32?/m0/s1
InChIKeyKLYNHNRDBNYXCB-MQFZPSJKSA-N
MW800.66 g/mol
LogP0.41
Rot. Bonds15

About (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46876506) has the molecular formula C33H41IN10O6 and a molecular weight of 800.66 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46876506
Molecular FormulaC33H41IN10O6
Molecular Weight800.66 g/mol
Exact Mass800.23
IUPAC Name(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)Cc5ccc(N)c(I)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H41IN10O6/c1-2-37-31(49)28-26(47)27(48)32(50-28)44-17-41-25-29(36)42-33(43-30(25)44)40-12-11-19-5-3-18(4-6-19)8-10-23(45)38-13-14-39-24(46)16-20-7-9-22(35)21(34)15-20/h3-7,9,15,17,26-28,32,47-48H,2,8,10-14,16,35H2,1H3,(H,37,49)(H,38,45)(H,39,46)(H3,36,40,42,43)/t26-,27+,28-,32?/m0/s1
InChIKeyKLYNHNRDBNYXCB-MQFZPSJKSA-N
XLogP0.41
TPSA244.66 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.66
LogP ≤ 50.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 46876506) is (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)Cc5ccc(N)c(I)c5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is KLYNHNRDBNYXCB-MQFZPSJKSA-N. The full InChI is InChI=1S/C33H41IN10O6/c1-2-37-31(49)28-26(47)27(48)32(50-28)44-17-41-25-29(36)42-33(43-30(25)44)40-12-11-19-5-3-18(4-6-19)8-10-23(45)38-13-14-39-24(46)16-20-7-9-22(35)21(34)15-20/h3-7,9,15,17,26-28,32,47-48H,2,8,10-14,16,35H2,1H3,(H,37,49)(H,38,45)(H,39,46)(H3,36,40,42,43)/t26-,27+,28-,32?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 800.66 g/mol, XLogP of 0.41, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-amino-2-[2-[4-[3-[2-[[2-(4-amino-3-iodophenyl)acetyl]amino]ethylamino]-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46876506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).