[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C22H36N5O10P — CID 140503718

IUPAC[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@H](CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H36N5O10P/c1-21(2,3)18(30)33-12-36-38(32,37-13-34-19(31)22(4,5)6)35-10-14(9-28)7-8-27-11-24-15-16(27)25-20(23)26-17(15)29/h11,14,28H,7-10,12-13H2,1-6H3,(H3,23,25,26,29)/t14-/m1/s1
InChIKeyMFZCNRRSUIREPK-CQSZACIVSA-N
MW561.53 g/mol
LogP1.95
Rot. Bonds13

About [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 140503718) has the molecular formula C22H36N5O10P and a molecular weight of 561.53 g/mol. Its IUPAC name is [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID140503718
Molecular FormulaC22H36N5O10P
Molecular Weight561.53 g/mol
Exact Mass561.22
IUPAC Name[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@H](CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H36N5O10P/c1-21(2,3)18(30)33-12-36-38(32,37-13-34-19(31)22(4,5)6)35-10-14(9-28)7-8-27-11-24-15-16(27)25-20(23)26-17(15)29/h11,14,28H,7-10,12-13H2,1-6H3,(H3,23,25,26,29)/t14-/m1/s1
InChIKeyMFZCNRRSUIREPK-CQSZACIVSA-N
XLogP1.95
TPSA207.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 140503718) is [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@H](CO)CCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is MFZCNRRSUIREPK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H36N5O10P/c1-21(2,3)18(30)33-12-36-38(32,37-13-34-19(31)22(4,5)6)35-10-14(9-28)7-8-27-11-24-15-16(27)25-20(23)26-17(15)29/h11,14,28H,7-10,12-13H2,1-6H3,(H3,23,25,26,29)/t14-/m1/s1.
What are the key properties of [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 561.53 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140503718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).