9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine

C35H35Cl4N5O7P2 — CID 166875319

IUPAC9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine
SMILESCN(c1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](COP(=O)(CP(=O)(Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)O1)C1CCCC1
InChIInChI=1S/C35H35Cl4N5O7P2/c1-43(26-10-2-3-11-26)33-32-34(42-35(39)41-33)44(21-40-32)31-16-15-30(48-31)20-47-52(45,49-27-12-4-7-23(36)17-27)22-53(46,50-28-13-5-8-24(37)18-28)51-29-14-6-9-25(38)19-29/h4-9,12-14,17-19,21,26,30-31H,2-3,10-11,15-16,20,22H2,1H3/t30-,31+,52?/m0/s1
InChIKeyNKQUCGURAXYHRQ-IKASZJDMSA-N
MW841.45 g/mol
LogP11.09
Rot. Bonds14

About 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine

9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine (PubChem CID 166875319) has the molecular formula C35H35Cl4N5O7P2 and a molecular weight of 841.45 g/mol. Its IUPAC name is 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine.

Molecular Properties

Compound Name9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine
PubChem CID166875319
Molecular FormulaC35H35Cl4N5O7P2
Molecular Weight841.45 g/mol
Exact Mass839.08
IUPAC Name9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine
SMILESCN(c1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](COP(=O)(CP(=O)(Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)O1)C1CCCC1
InChIInChI=1S/C35H35Cl4N5O7P2/c1-43(26-10-2-3-11-26)33-32-34(42-35(39)41-33)44(21-40-32)31-16-15-30(48-31)20-47-52(45,49-27-12-4-7-23(36)17-27)22-53(46,50-28-13-5-8-24(37)18-28)51-29-14-6-9-25(38)19-29/h4-9,12-14,17-19,21,26,30-31H,2-3,10-11,15-16,20,22H2,1H3/t30-,31+,52?/m0/s1
InChIKeyNKQUCGURAXYHRQ-IKASZJDMSA-N
XLogP11.09
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.45
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol
CID 157460878
propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711841
[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 130438321
[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 158594148
2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
CID 144952503
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid
CID 134524299
[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952602
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
5,7-dichloro-3-[(2S,5S)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-b]pyridine
CID 11740365
9-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-chloropurin-6-amine
CID 11101039
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine?
The IUPAC name of 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine (CID 166875319) is 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine.
What is the SMILES notation for 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine?
The canonical SMILES for 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine is CN(c1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](COP(=O)(CP(=O)(Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)Oc2cccc(Cl)c2)O1)C1CCCC1.
What is the InChIKey of 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine?
The InChIKey is NKQUCGURAXYHRQ-IKASZJDMSA-N. The full InChI is InChI=1S/C35H35Cl4N5O7P2/c1-43(26-10-2-3-11-26)33-32-34(42-35(39)41-33)44(21-40-32)31-16-15-30(48-31)20-47-52(45,49-27-12-4-7-23(36)17-27)22-53(46,50-28-13-5-8-24(37)18-28)51-29-14-6-9-25(38)19-29/h4-9,12-14,17-19,21,26,30-31H,2-3,10-11,15-16,20,22H2,1H3/t30-,31+,52?/m0/s1.
What are the key properties of 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine?
9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine has a molecular weight of 841.45 g/mol, XLogP of 11.09, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine is sourced from PubChem (CID 166875319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).