zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane

C23H40N10O5Zn+2 — CID 158189056

IUPACzinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane
SMILESCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(=O)N2CCNCCNCCNCC2)[C@@H](O)[C@H]1O.[Zn+2]
InChIInChI=1S/C20H32N10O5.C3H8.Zn/c21-17-13-18(27-10-26-17)30(11-28-13)20-15(33)14(32)16(35-20)19(34)25-9-12(31)29-7-5-23-3-1-22-2-4-24-6-8-29;1-3-2;/h10-11,14-16,20,22-24,32-33H,1-9H2,(H,25,34)(H2,21,26,27);3H2,1-2H3;/q;;+2/t14-,15+,16-,20+;;/m0../s1
InChIKeyFZMZTFMRXLYQTF-UZYPEROVSA-N
MW602.03 g/mol
LogP-2.83
Rot. Bonds4

About zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane

zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane (PubChem CID 158189056) has the molecular formula C23H40N10O5Zn+2 and a molecular weight of 602.03 g/mol. Its IUPAC name is zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane.

Molecular Properties

Compound Namezinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane
PubChem CID158189056
Molecular FormulaC23H40N10O5Zn+2
Molecular Weight602.03 g/mol
Exact Mass600.25
IUPAC Namezinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane
SMILESCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(=O)N2CCNCCNCCNCC2)[C@@H](O)[C@H]1O.[Zn+2]
InChIInChI=1S/C20H32N10O5.C3H8.Zn/c21-17-13-18(27-10-26-17)30(11-28-13)20-15(33)14(32)16(35-20)19(34)25-9-12(31)29-7-5-23-3-1-22-2-4-24-6-8-29;1-3-2;/h10-11,14-16,20,22-24,32-33H,1-9H2,(H,25,34)(H2,21,26,27);3H2,1-2H3;/q;;+2/t14-,15+,16-,20+;;/m0../s1
InChIKeyFZMZTFMRXLYQTF-UZYPEROVSA-N
XLogP-2.83
TPSA204.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 5-2.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane with MolForge

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Related Compounds

(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 21152090
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 110145078
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]carbamoyl]oxolan-3-yl] trifluoromethanesulfonate;zinc
CID 118541008
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide
CID 123827195
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180

Frequently Asked Questions

What is the IUPAC name of zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane?
The IUPAC name of zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane (CID 158189056) is zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane.
What is the SMILES notation for zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane?
The canonical SMILES for zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane is CCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(=O)N2CCNCCNCCNCC2)[C@@H](O)[C@H]1O.[Zn+2].
What is the InChIKey of zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane?
The InChIKey is FZMZTFMRXLYQTF-UZYPEROVSA-N. The full InChI is InChI=1S/C20H32N10O5.C3H8.Zn/c21-17-13-18(27-10-26-17)30(11-28-13)20-15(33)14(32)16(35-20)19(34)25-9-12(31)29-7-5-23-3-1-22-2-4-24-6-8-29;1-3-2;/h10-11,14-16,20,22-24,32-33H,1-9H2,(H,25,34)(H2,21,26,27);3H2,1-2H3;/q;;+2/t14-,15+,16-,20+;;/m0../s1.
What are the key properties of zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane?
zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane has a molecular weight of 602.03 g/mol, XLogP of -2.83, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane is sourced from PubChem (CID 158189056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).