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

C34H49N9O5Zn+2 — CID 160740836

IUPACzinc (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
SMILESO=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1O[C@@H](n2cnc3c(C[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.[Zn+2]
InChIInChI=1S/C34H49N9O5.Zn/c44-27(42-18-16-36-14-12-35-13-15-37-17-19-42)8-2-1-5-11-38-33(47)31-29(45)30(46)34(48-31)43-22-41-28-26(39-21-40-32(28)43)20-24-10-9-23-6-3-4-7-25(23)24;/h3-4,6-7,21-22,24,29-31,34-37,45-46H,1-2,5,8-20H2,(H,38,47);/q;+2/t24-,29+,30-,31+,34-;/m1./s1
InChIKeyRVOCQSHIGIOPBP-YBZTYAQASA-N
MW729.21 g/mol
LogP0.00
Rot. Bonds10

About 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

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 (PubChem CID 160740836) has the molecular formula C34H49N9O5Zn+2 and a molecular weight of 729.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namezinc (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
PubChem CID160740836
Molecular FormulaC34H49N9O5Zn+2
Molecular Weight729.21 g/mol
Exact Mass727.31
IUPAC Namezinc (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
SMILESO=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1O[C@@H](n2cnc3c(C[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.[Zn+2]
InChIInChI=1S/C34H49N9O5.Zn/c44-27(42-18-16-36-14-12-35-13-15-37-17-19-42)8-2-1-5-11-38-33(47)31-29(45)30(46)34(48-31)43-22-41-28-26(39-21-40-32(28)43)20-24-10-9-23-6-3-4-7-25(23)24;/h3-4,6-7,21-22,24,29-31,34-37,45-46H,1-2,5,8-20H2,(H,38,47);/q;+2/t24-,29+,30-,31+,34-;/m1./s1
InChIKeyRVOCQSHIGIOPBP-YBZTYAQASA-N
XLogP0.00
TPSA178.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.21
LogP ≤ 50.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1O[C@@H](n2cnc3c(C[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.[Zn+2].
What is the InChIKey of 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?
The InChIKey is RVOCQSHIGIOPBP-YBZTYAQASA-N. The full InChI is InChI=1S/C34H49N9O5.Zn/c44-27(42-18-16-36-14-12-35-13-15-37-17-19-42)8-2-1-5-11-38-33(47)31-29(45)30(46)34(48-31)43-22-41-28-26(39-21-40-32(28)43)20-24-10-9-23-6-3-4-7-25(23)24;/h3-4,6-7,21-22,24,29-31,34-37,45-46H,1-2,5,8-20H2,(H,38,47);/q;+2/t24-,29+,30-,31+,34-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 729.21 g/mol, XLogP of 0.00, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160740836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).