[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate

C17H28N7O8P — CID 166551601

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)N(C)C)OCOC(=O)N(C)C
InChIInChI=1S/C17H28N7O8P/c1-12(6-24-8-21-13-14(18)19-7-20-15(13)24)30-11-33(27,31-9-28-16(25)22(2)3)32-10-29-17(26)23(4)5/h7-8,12H,6,9-11H2,1-5H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyJOIMSBUNSZWHMG-GFCCVEGCSA-N
MW489.43 g/mol
LogP1.31
Rot. Bonds11

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate (PubChem CID 166551601) has the molecular formula C17H28N7O8P and a molecular weight of 489.43 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
PubChem CID166551601
Molecular FormulaC17H28N7O8P
Molecular Weight489.43 g/mol
Exact Mass489.17
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)N(C)C)OCOC(=O)N(C)C
InChIInChI=1S/C17H28N7O8P/c1-12(6-24-8-21-13-14(18)19-7-20-15(13)24)30-11-33(27,31-9-28-16(25)22(2)3)32-10-29-17(26)23(4)5/h7-8,12H,6,9-11H2,1-5H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyJOIMSBUNSZWHMG-GFCCVEGCSA-N
XLogP1.31
TPSA173.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 46932495
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclopentanecarboxylate
CID 141131135
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
CID 141131132
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[[(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
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123527008
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate (CID 166551601) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)N(C)C)OCOC(=O)N(C)C.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate?
The InChIKey is JOIMSBUNSZWHMG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H28N7O8P/c1-12(6-24-8-21-13-14(18)19-7-20-15(13)24)30-11-33(27,31-9-28-16(25)22(2)3)32-10-29-17(26)23(4)5/h7-8,12H,6,9-11H2,1-5H3,(H2,18,19,20)/t12-/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate has a molecular weight of 489.43 g/mol, XLogP of 1.31, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate is sourced from PubChem (CID 166551601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).