2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

C19H23ClN5O6P — CID 161297558

IUPAC2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O
InChIInChI=1S/C19H23ClN5O6P/c1-24(9-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(10-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30/h2-6,10,12,14-15,18,26-27H,7-9H2,1H3,(H2,28,29,30)/t12-,14?,15+,18-/m1/s1
InChIKeyVHEFPCWOVRNUHC-OWYXCUOISA-N
MW483.85 g/mol
LogP1.30
Rot. Bonds7

About 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 161297558) has the molecular formula C19H23ClN5O6P and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
PubChem CID161297558
Molecular FormulaC19H23ClN5O6P
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC Name2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O
InChIInChI=1S/C19H23ClN5O6P/c1-24(9-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(10-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30/h2-6,10,12,14-15,18,26-27H,7-9H2,1H3,(H2,28,29,30)/t12-,14?,15+,18-/m1/s1
InChIKeyVHEFPCWOVRNUHC-OWYXCUOISA-N
XLogP1.30
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438
[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
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 159183629
2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 163589532
[(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 162148676
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 158324478
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (CID 161297558) is 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is CN(Cc1ccccc1)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O.
What is the InChIKey of 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The InChIKey is VHEFPCWOVRNUHC-OWYXCUOISA-N. The full InChI is InChI=1S/C19H23ClN5O6P/c1-24(9-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(10-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30/h2-6,10,12,14-15,18,26-27H,7-9H2,1H3,(H2,28,29,30)/t12-,14?,15+,18-/m1/s1.
What are the key properties of 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 483.85 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 161297558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).