[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate

C17H28N5O7P — CID 126961732

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C17H28N5O7P/c1-5-6-27-30(24,28-10-25-17(23)29-12(2)3)11-26-13(4)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,20)/t13-,30?/m1/s1
InChIKeyFJSNXUYPGZUXLI-SGSXECEGSA-N
MW445.41 g/mol
LogP2.93
Rot. Bonds12

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 126961732) has the molecular formula C17H28N5O7P and a molecular weight of 445.41 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID126961732
Molecular FormulaC17H28N5O7P
Molecular Weight445.41 g/mol
Exact Mass445.17
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C17H28N5O7P/c1-5-6-27-30(24,28-10-25-17(23)29-12(2)3)11-26-13(4)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,20)/t13-,30?/m1/s1
InChIKeyFJSNXUYPGZUXLI-SGSXECEGSA-N
XLogP2.93
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(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
[[(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
[[(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
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
CID 91810835
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate
CID 156664998
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[[(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-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 156664985
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

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 126961732) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate is CCCOP(=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-propoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is FJSNXUYPGZUXLI-SGSXECEGSA-N. The full InChI is InChI=1S/C17H28N5O7P/c1-5-6-27-30(24,28-10-25-17(23)29-12(2)3)11-26-13(4)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,20)/t13-,30?/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 445.41 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 126961732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).