(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol

C31H29F2N5O5 — CID 67203435

IUPAC(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C(F)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29F2N5O5/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-16-23-26(39)24(32)29(43-23)38-17-35-25-27(34)36-30(33)37-28(25)38/h3-15,17,23-24,26,29,39H,16H2,1-2H3,(H2,34,36,37)/t23-,24?,26?,29-/m1/s1
InChIKeyABLVDXCQEFSMPW-BXAZNXEPSA-N
MW589.60 g/mol
LogP4.17
Rot. Bonds9

About (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol

(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol (PubChem CID 67203435) has the molecular formula C31H29F2N5O5 and a molecular weight of 589.60 g/mol. Its IUPAC name is (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
PubChem CID67203435
Molecular FormulaC31H29F2N5O5
Molecular Weight589.60 g/mol
Exact Mass589.21
IUPAC Name(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C(F)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29F2N5O5/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-16-23-26(39)24(32)29(43-23)38-17-35-25-27(34)36-30(33)37-28(25)38/h3-15,17,23-24,26,29,39H,16H2,1-2H3,(H2,34,36,37)/t23-,24?,26?,29-/m1/s1
InChIKeyABLVDXCQEFSMPW-BXAZNXEPSA-N
XLogP4.17
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
CID 174058210
(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolane-2,4-diol
CID 171124942
2-trimethylsilylethyl N-[[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]carbamate
CID 151979938
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
CID 135368424
2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione
CID 22094592
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol (CID 67203435) is (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)C(F)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol?
The InChIKey is ABLVDXCQEFSMPW-BXAZNXEPSA-N. The full InChI is InChI=1S/C31H29F2N5O5/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-16-23-26(39)24(32)29(43-23)38-17-35-25-27(34)36-30(33)37-28(25)38/h3-15,17,23-24,26,29,39H,16H2,1-2H3,(H2,34,36,37)/t23-,24?,26?,29-/m1/s1.
What are the key properties of (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol?
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol has a molecular weight of 589.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol is sourced from PubChem (CID 67203435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).