dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate

C29H45N5O4 — CID 156861162

IUPACdodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate
SMILESC#C[C@@]1(COC(=O)OCCCCCCCCCCCC)CC[C@H](n2cnc3c(N(C)CC)nc(C)nc32)O1
InChIInChI=1S/C29H45N5O4/c1-6-9-10-11-12-13-14-15-16-17-20-36-28(35)37-21-29(7-2)19-18-24(38-29)34-22-30-25-26(33(5)8-3)31-23(4)32-27(25)34/h2,22,24H,6,8-21H2,1,3-5H3/t24-,29+/m1/s1
InChIKeyFDWLZCHIPWQZQH-GIGWZHCTSA-N
MW527.71 g/mol
LogP6.35
Rot. Bonds16

About dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate

dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate (PubChem CID 156861162) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namedodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate
PubChem CID156861162
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Namedodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate
SMILESC#C[C@@]1(COC(=O)OCCCCCCCCCCCC)CC[C@H](n2cnc3c(N(C)CC)nc(C)nc32)O1
InChIInChI=1S/C29H45N5O4/c1-6-9-10-11-12-13-14-15-16-17-20-36-28(35)37-21-29(7-2)19-18-24(38-29)34-22-30-25-26(33(5)8-3)31-23(4)32-27(25)34/h2,22,24H,6,8-21H2,1,3-5H3/t24-,29+/m1/s1
InChIKeyFDWLZCHIPWQZQH-GIGWZHCTSA-N
XLogP6.35
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane
CID 166551516
dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 156861175
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
CID 166551463
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate
CID 151490099
dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
CID 146431295

Frequently Asked Questions

What is the IUPAC name of dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate?
The IUPAC name of dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate (CID 156861162) is dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate.
What is the SMILES notation for dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate?
The canonical SMILES for dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate is C#C[C@@]1(COC(=O)OCCCCCCCCCCCC)CC[C@H](n2cnc3c(N(C)CC)nc(C)nc32)O1.
What is the InChIKey of dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate?
The InChIKey is FDWLZCHIPWQZQH-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-6-9-10-11-12-13-14-15-16-17-20-36-28(35)37-21-29(7-2)19-18-24(38-29)34-22-30-25-26(33(5)8-3)31-23(4)32-27(25)34/h2,22,24H,6,8-21H2,1,3-5H3/t24-,29+/m1/s1.
What are the key properties of dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate?
dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate has a molecular weight of 527.71 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate is sourced from PubChem (CID 156861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).