[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate

C23H38N5O11P — CID 91810835

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
SMILESCOCCOCC(C)(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C23H38N5O11P/c1-16(2)39-22(30)35-14-38-40(31,37-13-34-21(29)23(4,5)10-33-8-7-32-6)15-36-17(3)9-28-12-27-18-19(24)25-11-26-20(18)28/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,24,25,26)/t17-,40?/m1/s1
InChIKeyORJZUTSWCRAYSY-BCUGGJGCSA-N
MW591.56 g/mol
LogP2.71
Rot. Bonds18

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate (PubChem CID 91810835) has the molecular formula C23H38N5O11P and a molecular weight of 591.56 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
PubChem CID91810835
Molecular FormulaC23H38N5O11P
Molecular Weight591.56 g/mol
Exact Mass591.23
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
SMILESCOCCOCC(C)(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C23H38N5O11P/c1-16(2)39-22(30)35-14-38-40(31,37-13-34-21(29)23(4,5)10-33-8-7-32-6)15-36-17(3)9-28-12-27-18-19(24)25-11-26-20(18)28/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,24,25,26)/t17-,40?/m1/s1
InChIKeyORJZUTSWCRAYSY-BCUGGJGCSA-N
XLogP2.71
TPSA194.67 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate with MolForge

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Related Compounds

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123527008
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;bis((E)-but-2-enedioic acid)
CID 122656731
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
CID 167572237
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 125387216
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156665010
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156664962
propan-2-yl 3-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxy-2,2-dimethylpropanoate
CID 135147505
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate
CID 167699547

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate (CID 91810835) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate is COCCOCC(C)(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate?
The InChIKey is ORJZUTSWCRAYSY-BCUGGJGCSA-N. The full InChI is InChI=1S/C23H38N5O11P/c1-16(2)39-22(30)35-14-38-40(31,37-13-34-21(29)23(4,5)10-33-8-7-32-6)15-36-17(3)9-28-12-27-18-19(24)25-11-26-20(18)28/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,24,25,26)/t17-,40?/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate has a molecular weight of 591.56 g/mol, XLogP of 2.71, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 91810835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).