5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide

C29H50N10O4 — CID 123827195

IUPAC5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide
SMILESNc1ncnc2c1ncn2C1OC(C(=O)NCCCCCCCCCCC(=O)N2CCNCCNCCNCC2)CC1O
InChIInChI=1S/C29H50N10O4/c30-26-25-27(36-20-35-26)39(21-37-25)29-22(40)19-23(43-29)28(42)34-10-8-6-4-2-1-3-5-7-9-24(41)38-17-15-32-13-11-31-12-14-33-16-18-38/h20-23,29,31-33,40H,1-19H2,(H,34,42)(H2,30,35,36)
InChIKeyCBRIIDXZMHXDER-UHFFFAOYSA-N
MW602.79 g/mol
LogP0.29
Rot. Bonds13

About 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide

5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide (PubChem CID 123827195) has the molecular formula C29H50N10O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide
PubChem CID123827195
Molecular FormulaC29H50N10O4
Molecular Weight602.79 g/mol
Exact Mass602.40
IUPAC Name5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide
SMILESNc1ncnc2c1ncn2C1OC(C(=O)NCCCCCCCCCCC(=O)N2CCNCCNCCNCC2)CC1O
InChIInChI=1S/C29H50N10O4/c30-26-25-27(36-20-35-26)39(21-37-25)29-22(40)19-23(43-29)28(42)34-10-8-6-4-2-1-3-5-7-9-24(41)38-17-15-32-13-11-31-12-14-33-16-18-38/h20-23,29,31-33,40H,1-19H2,(H,34,42)(H2,30,35,36)
InChIKeyCBRIIDXZMHXDER-UHFFFAOYSA-N
XLogP0.29
TPSA184.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
CID 144965506
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
zinc (2S,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]purin-9-yl]-3,4-dihydroxy-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
CID 160740836
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
CID 90086095
CID 90086095
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 21152090
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide?
The IUPAC name of 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide (CID 123827195) is 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide?
The canonical SMILES for 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide is Nc1ncnc2c1ncn2C1OC(C(=O)NCCCCCCCCCCC(=O)N2CCNCCNCCNCC2)CC1O.
What is the InChIKey of 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide?
The InChIKey is CBRIIDXZMHXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N10O4/c30-26-25-27(36-20-35-26)39(21-37-25)29-22(40)19-23(43-29)28(42)34-10-8-6-4-2-1-3-5-7-9-24(41)38-17-15-32-13-11-31-12-14-33-16-18-38/h20-23,29,31-33,40H,1-19H2,(H,34,42)(H2,30,35,36).
What are the key properties of 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide?
5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide has a molecular weight of 602.79 g/mol, XLogP of 0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide is sourced from PubChem (CID 123827195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).