[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H24ClFN4O8P2 — CID 138475624

IUPAC[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C20H24ClFN4O8P2/c1-11(12-5-3-2-4-6-12)23-17-13-7-8-26(18(13)25-20(21)24-17)19-15(22)16(27)14(34-19)9-33-36(31,32)10-35(28,29)30/h2-8,11,14-16,19,27H,9-10H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t11?,14-,15+,16-,19-/m1/s1
InChIKeyOJYUQEGQYIAHEI-NIZKQVLPSA-N
MW564.83 g/mol
LogP3.19
Rot. Bonds9

About [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 138475624) has the molecular formula C20H24ClFN4O8P2 and a molecular weight of 564.83 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID138475624
Molecular FormulaC20H24ClFN4O8P2
Molecular Weight564.83 g/mol
Exact Mass564.07
IUPAC Name[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C20H24ClFN4O8P2/c1-11(12-5-3-2-4-6-12)23-17-13-7-8-26(18(13)25-20(21)24-17)19-15(22)16(27)14(34-19)9-33-36(31,32)10-35(28,29)30/h2-8,11,14-16,19,27H,9-10H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t11?,14-,15+,16-,19-/m1/s1
InChIKeyOJYUQEGQYIAHEI-NIZKQVLPSA-N
XLogP3.19
TPSA176.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.83
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,3S,4R,5R)-5-[2-chloro-4-[1-(3-fluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 138475612
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130424050
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162083230
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473022
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657036
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206014
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472871
[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776447
[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472993
[[(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,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206148

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 138475624) is [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1.
What is the InChIKey of [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is OJYUQEGQYIAHEI-NIZKQVLPSA-N. The full InChI is InChI=1S/C20H24ClFN4O8P2/c1-11(12-5-3-2-4-6-12)23-17-13-7-8-26(18(13)25-20(21)24-17)19-15(22)16(27)14(34-19)9-33-36(31,32)10-35(28,29)30/h2-8,11,14-16,19,27H,9-10H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t11?,14-,15+,16-,19-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 564.83 g/mol, XLogP of 3.19, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 138475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).