[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid

C19H24ClFN6O8P2 — CID 156682153

IUPAC[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CNP(=O)(O)CP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1F
InChIInChI=1S/C19H24ClFN6O8P2/c1-9(10-4-2-3-5-11(10)21)24-16-13-17(26-19(20)25-16)27(7-22-13)18-15(29)14(28)12(35-18)6-23-36(30,31)8-37(32,33)34/h2-5,7,9,12,14-15,18,28-29H,6,8H2,1H3,(H2,23,30,31)(H,24,25,26)(H2,32,33,34)/t9-,12+,14?,15-,18+/m0/s1
InChIKeyLNTORAKXMJMODU-KVKMSIROSA-N
MW580.83 g/mol
LogP1.32
Rot. Bonds9

About [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid

[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 156682153) has the molecular formula C19H24ClFN6O8P2 and a molecular weight of 580.83 g/mol. Its IUPAC name is [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID156682153
Molecular FormulaC19H24ClFN6O8P2
Molecular Weight580.83 g/mol
Exact Mass580.08
IUPAC Name[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CNP(=O)(O)CP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1F
InChIInChI=1S/C19H24ClFN6O8P2/c1-9(10-4-2-3-5-11(10)21)24-16-13-17(26-19(20)25-16)27(7-22-13)18-15(29)14(28)12(35-18)6-23-36(30,31)8-37(32,33)34/h2-5,7,9,12,14-15,18,28-29H,6,8H2,1H3,(H2,23,30,31)(H,24,25,26)(H2,32,33,34)/t9-,12+,14?,15-,18+/m0/s1
InChIKeyLNTORAKXMJMODU-KVKMSIROSA-N
XLogP1.32
TPSA212.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 158594151
[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155211977
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[2-[(2R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 160641265
[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 159183629
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 149065943
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146444659
[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472878

Frequently Asked Questions

What is the IUPAC name of [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid (CID 156682153) is [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CNP(=O)(O)CP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1F.
What is the InChIKey of [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is LNTORAKXMJMODU-KVKMSIROSA-N. The full InChI is InChI=1S/C19H24ClFN6O8P2/c1-9(10-4-2-3-5-11(10)21)24-16-13-17(26-19(20)25-16)27(7-22-13)18-15(29)14(28)12(35-18)6-23-36(30,31)8-37(32,33)34/h2-5,7,9,12,14-15,18,28-29H,6,8H2,1H3,(H2,23,30,31)(H,24,25,26)(H2,32,33,34)/t9-,12+,14?,15-,18+/m0/s1.
What are the key properties of [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid?
[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 580.83 g/mol, XLogP of 1.32, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 156682153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).