(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

C22H26F2N5O7P — CID 71013089

IUPAC(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESCC1(C)C[C@@H](c2cccc(F)c2F)O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(O)[C@@H]2O)O1
InChIInChI=1S/C22H26F2N5O7P/c1-21(2)7-13(11-5-4-6-12(23)15(11)24)35-37(32,36-21)33-8-14-17(30)22(3,31)20(34-14)29-10-28-16-18(25)26-9-27-19(16)29/h4-6,9-10,13-14,17,20,30-31H,7-8H2,1-3H3,(H2,25,26,27)/t13-,14+,17+,20+,22+,37+/m0/s1
InChIKeyGRTDFDWMYBPPIC-WVVBQATFSA-N
MW541.45 g/mol
LogP2.78
Rot. Bonds5

About (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 71013089) has the molecular formula C22H26F2N5O7P and a molecular weight of 541.45 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
PubChem CID71013089
Molecular FormulaC22H26F2N5O7P
Molecular Weight541.45 g/mol
Exact Mass541.15
IUPAC Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESCC1(C)C[C@@H](c2cccc(F)c2F)O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(O)[C@@H]2O)O1
InChIInChI=1S/C22H26F2N5O7P/c1-21(2)7-13(11-5-4-6-12(23)15(11)24)35-37(32,36-21)33-8-14-17(30)22(3,31)20(34-14)29-10-28-16-18(25)26-9-27-19(16)29/h4-6,9-10,13-14,17,20,30-31H,7-8H2,1-3H3,(H2,25,26,27)/t13-,14+,17+,20+,22+,37+/m0/s1
InChIKeyGRTDFDWMYBPPIC-WVVBQATFSA-N
XLogP2.78
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 163469154
5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile
CID 71013180
(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 163764186
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol
CID 71101930
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 68539158
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 68542735
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
(2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
CID 71013160

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (CID 71013089) is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is CC1(C)C[C@@H](c2cccc(F)c2F)O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(O)[C@@H]2O)O1.
What is the InChIKey of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is GRTDFDWMYBPPIC-WVVBQATFSA-N. The full InChI is InChI=1S/C22H26F2N5O7P/c1-21(2)7-13(11-5-4-6-12(23)15(11)24)35-37(32,36-21)33-8-14-17(30)22(3,31)20(34-14)29-10-28-16-18(25)26-9-27-19(16)29/h4-6,9-10,13-14,17,20,30-31H,7-8H2,1-3H3,(H2,25,26,27)/t13-,14+,17+,20+,22+,37+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 541.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 71013089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).