tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

C40H64N8O11 — CID 135501267

IUPACtritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(C(=O)CCCC(=O)OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]cnc43)O2)CC1
InChIInChI=1S/C40H64N8O11/c1-38(2,3)57-35(52)45-19-12-20-47(37(54)59-40(7,8)9)24-23-46(36(53)58-39(4,5)6)18-11-17-44(21-22-45)29(49)13-10-14-31(50)55-25-28-15-16-30(56-28)48-27-43-32-33(48)41-26-42-34(32)51/h26-28,30H,10-25H2,1-9H3,(H,41,42,51)/t28-,30+/m0/s1
InChIKeyFDUNQQBBHPWTPF-MFMCTBQISA-N
MW833.00 g/mol
LogP4.84
Rot. Bonds7

About tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (PubChem CID 135501267) has the molecular formula C40H64N8O11 and a molecular weight of 833.00 g/mol. Its IUPAC name is tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
PubChem CID135501267
Molecular FormulaC40H64N8O11
Molecular Weight833.00 g/mol
Exact Mass832.47
IUPAC Nametritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(C(=O)CCCC(=O)OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]cnc43)O2)CC1
InChIInChI=1S/C40H64N8O11/c1-38(2,3)57-35(52)45-19-12-20-47(37(54)59-40(7,8)9)24-23-46(36(53)58-39(4,5)6)18-11-17-44(21-22-45)29(49)13-10-14-31(50)55-25-28-15-16-30(56-28)48-27-43-32-33(48)41-26-42-34(32)51/h26-28,30H,10-25H2,1-9H3,(H,41,42,51)/t28-,30+/m0/s1
InChIKeyFDUNQQBBHPWTPF-MFMCTBQISA-N
XLogP4.84
TPSA208.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
CID 135968504
2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid
CID 137025607
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxycarbonylamino]ethylsulfanylformate
CID 135465431
sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137169156
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 136592648
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 136592661
tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
CID 125425975

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The IUPAC name of tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (CID 135501267) is tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.
What is the SMILES notation for tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The canonical SMILES for tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(C(=O)CCCC(=O)OC[C@@H]2CC[C@H](n3cnc4c(=O)[nH]cnc43)O2)CC1.
What is the InChIKey of tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The InChIKey is FDUNQQBBHPWTPF-MFMCTBQISA-N. The full InChI is InChI=1S/C40H64N8O11/c1-38(2,3)57-35(52)45-19-12-20-47(37(54)59-40(7,8)9)24-23-46(36(53)58-39(4,5)6)18-11-17-44(21-22-45)29(49)13-10-14-31(50)55-25-28-15-16-30(56-28)48-27-43-32-33(48)41-26-42-34(32)51/h26-28,30H,10-25H2,1-9H3,(H,41,42,51)/t28-,30+/m0/s1.
What are the key properties of tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate has a molecular weight of 833.00 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is sourced from PubChem (CID 135501267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).