(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol

C34H33F2N5O6 — CID 154678258

IUPAC(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol
SMILESCOc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)C[C@H]1O
InChIInChI=1S/C34H33F2N5O6/c1-45-30-27-29(39-32(40-30)38-21-9-3-2-4-10-21)41(19-37-27)31-26(42)17-23(47-31)18-46-22-11-7-8-20(16-22)14-15-33(44)25-13-6-5-12-24(25)28(43)34(33,35)36/h2-13,16,19,23,26,28,31,42-44H,14-15,17-18H2,1H3,(H,38,39,40)/t23-,26+,28+,31+,33-/m0/s1
InChIKeySWVOKFRQTBFJOP-DVOHPEILSA-N
MW645.66 g/mol
LogP4.81
Rot. Bonds10

About (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol

(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol (PubChem CID 154678258) has the molecular formula C34H33F2N5O6 and a molecular weight of 645.66 g/mol. Its IUPAC name is (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol
PubChem CID154678258
Molecular FormulaC34H33F2N5O6
Molecular Weight645.66 g/mol
Exact Mass645.24
IUPAC Name(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol
SMILESCOc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)C[C@H]1O
InChIInChI=1S/C34H33F2N5O6/c1-45-30-27-29(39-32(40-30)38-21-9-3-2-4-10-21)41(19-37-27)31-26(42)17-23(47-31)18-46-22-11-7-8-20(16-22)14-15-33(44)25-13-6-5-12-24(25)28(43)34(33,35)36/h2-13,16,19,23,26,28,31,42-44H,14-15,17-18H2,1H3,(H,38,39,40)/t23-,26+,28+,31+,33-/m0/s1
InChIKeySWVOKFRQTBFJOP-DVOHPEILSA-N
XLogP4.81
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol?
The IUPAC name of (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol (CID 154678258) is (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol.
What is the SMILES notation for (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol?
The canonical SMILES for (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol is COc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)C[C@H]1O.
What is the InChIKey of (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol?
The InChIKey is SWVOKFRQTBFJOP-DVOHPEILSA-N. The full InChI is InChI=1S/C34H33F2N5O6/c1-45-30-27-29(39-32(40-30)38-21-9-3-2-4-10-21)41(19-37-27)31-26(42)17-23(47-31)18-46-22-11-7-8-20(16-22)14-15-33(44)25-13-6-5-12-24(25)28(43)34(33,35)36/h2-13,16,19,23,26,28,31,42-44H,14-15,17-18H2,1H3,(H,38,39,40)/t23-,26+,28+,31+,33-/m0/s1.
What are the key properties of (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol?
(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol has a molecular weight of 645.66 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol is sourced from PubChem (CID 154678258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).