(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol

C34H33F2N5O6 — CID 167595780

IUPAC(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
SMILESCc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H33F2N5O6/c1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+/m1/s1
InChIKeyMGPPMQVQMRHAPA-SLMPBUIOSA-N
MW645.66 g/mol
LogP4.08
Rot. Bonds9

About (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol (PubChem CID 167595780) has the molecular formula C34H33F2N5O6 and a molecular weight of 645.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
PubChem CID167595780
Molecular FormulaC34H33F2N5O6
Molecular Weight645.66 g/mol
Exact Mass645.24
IUPAC Name(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
SMILESCc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H33F2N5O6/c1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+/m1/s1
InChIKeyMGPPMQVQMRHAPA-SLMPBUIOSA-N
XLogP4.08
TPSA155.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827486
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18396051
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874163
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)but-1-ene-1-sulfonamide;[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanoyl]sulfamate;(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(1-hydroxy-3-oxo-2H-isoindol-1-yl)but-1-ene-1-sulfonamide;3-[4-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoylamino]-4-oxobutanoyl]benzoic acid;N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)propanamide;3-[(E)-5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pent-4-enoyl]benzoic acid
CID 162041965
(2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57131094
2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167536809
(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide
CID 137470754
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
CID 165065216
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol (CID 167595780) is (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol is Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol?
The InChIKey is MGPPMQVQMRHAPA-SLMPBUIOSA-N. The full InChI is InChI=1S/C34H33F2N5O6/c1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol has a molecular weight of 645.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 167595780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).