[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

C21H32N5O10P — CID 171428871

IUPAC[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)ncnc32)O1)OCOC(=O)C(C)C
InChIInChI=1S/C21H32N5O10P/c1-12(2)20(28)32-9-34-37(30,35-10-33-21(29)13(3)4)11-31-6-14-5-15(27)19(36-14)26-8-25-16-17(22)23-7-24-18(16)26/h7-8,12-15,19,27H,5-6,9-11H2,1-4H3,(H2,22,23,24)/t14-,15?,19+/m0/s1
InChIKeyVTQMOTJZCHQUSQ-CTHAPGQVSA-N
MW545.49 g/mol
LogP1.57
Rot. Bonds13

About [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 171428871) has the molecular formula C21H32N5O10P and a molecular weight of 545.49 g/mol. Its IUPAC name is [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
PubChem CID171428871
Molecular FormulaC21H32N5O10P
Molecular Weight545.49 g/mol
Exact Mass545.19
IUPAC Name[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)ncnc32)O1)OCOC(=O)C(C)C
InChIInChI=1S/C21H32N5O10P/c1-12(2)20(28)32-9-34-37(30,35-10-33-21(29)13(3)4)11-31-6-14-5-15(27)19(36-14)26-8-25-16-17(22)23-7-24-18(16)26/h7-8,12-15,19,27H,5-6,9-11H2,1-4H3,(H2,22,23,24)/t14-,15?,19+/m0/s1
InChIKeyVTQMOTJZCHQUSQ-CTHAPGQVSA-N
XLogP1.57
TPSA196.44 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 144900448
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171428869
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The IUPAC name of [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (CID 171428871) is [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)ncnc32)O1)OCOC(=O)C(C)C.
What is the InChIKey of [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The InChIKey is VTQMOTJZCHQUSQ-CTHAPGQVSA-N. The full InChI is InChI=1S/C21H32N5O10P/c1-12(2)20(28)32-9-34-37(30,35-10-33-21(29)13(3)4)11-31-6-14-5-15(27)19(36-14)26-8-25-16-17(22)23-7-24-18(16)26/h7-8,12-15,19,27H,5-6,9-11H2,1-4H3,(H2,22,23,24)/t14-,15?,19+/m0/s1.
What are the key properties of [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 545.49 g/mol, XLogP of 1.57, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 171428871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).