9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine

C45H41FN5O6PS2 — CID 146192871

IUPAC9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP2(=S)O[C@H](c3ccccc3)[C@H](c3ccccc3)S2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H41FN5O6PS2/c1-52-34-22-18-32(19-23-34)45(31-16-10-5-11-17-31,33-20-24-35(53-2)25-21-33)54-26-36-40(37(46)44(55-36)51-28-50-38-42(47)48-27-49-43(38)51)57-58(59)56-39(29-12-6-3-7-13-29)41(60-58)30-14-8-4-9-15-30/h3-25,27-28,36-37,39-41,44H,26H2,1-2H3,(H2,47,48,49)/t36-,37-,39-,40-,41+,44-,58?/m1/s1
InChIKeyZZKRIMYAYFNGRK-GXAXGQTISA-N
MW861.96 g/mol
LogP9.53
Rot. Bonds13

About 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine

9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine (PubChem CID 146192871) has the molecular formula C45H41FN5O6PS2 and a molecular weight of 861.96 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine
PubChem CID146192871
Molecular FormulaC45H41FN5O6PS2
Molecular Weight861.96 g/mol
Exact Mass861.22
IUPAC Name9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP2(=S)O[C@H](c3ccccc3)[C@H](c3ccccc3)S2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H41FN5O6PS2/c1-52-34-22-18-32(19-23-34)45(31-16-10-5-11-17-31,33-20-24-35(53-2)25-21-33)54-26-36-40(37(46)44(55-36)51-28-50-38-42(47)48-27-49-43(38)51)57-58(59)56-39(29-12-6-3-7-13-29)41(60-58)30-14-8-4-9-15-30/h3-25,27-28,36-37,39-41,44H,26H2,1-2H3,(H2,47,48,49)/t36-,37-,39-,40-,41+,44-,58?/m1/s1
InChIKeyZZKRIMYAYFNGRK-GXAXGQTISA-N
XLogP9.53
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.96
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine with MolForge

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Related Compounds

(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
CID 134322341
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
CID 146403433
9-[(1S,2R,4R,5S)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10278142
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 177408767
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
CID 172642358
9-[(2R,3R,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-N,N-dimethylpurin-6-amine
CID 67641094
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine (CID 146192871) is 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP2(=S)O[C@H](c3ccccc3)[C@H](c3ccccc3)S2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine?
The InChIKey is ZZKRIMYAYFNGRK-GXAXGQTISA-N. The full InChI is InChI=1S/C45H41FN5O6PS2/c1-52-34-22-18-32(19-23-34)45(31-16-10-5-11-17-31,33-20-24-35(53-2)25-21-33)54-26-36-40(37(46)44(55-36)51-28-50-38-42(47)48-27-49-43(38)51)57-58(59)56-39(29-12-6-3-7-13-29)41(60-58)30-14-8-4-9-15-30/h3-25,27-28,36-37,39-41,44H,26H2,1-2H3,(H2,47,48,49)/t36-,37-,39-,40-,41+,44-,58?/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine?
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine has a molecular weight of 861.96 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(4S,5R)-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxy]-3-fluorooxolan-2-yl]purin-6-amine is sourced from PubChem (CID 146192871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).