[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate

C17H19ClN5O10P — CID 118202242

IUPAC[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cc(Cl)c(O)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C17H19ClN5O10P/c18-7-1-8(33-34(29,30)31)12(26)6(11(7)25)2-19-15-10-16(21-4-20-15)23(5-22-10)17-14(28)13(27)9(3-24)32-17/h1,4-5,9,13-14,17,24-28H,2-3H2,(H,19,20,21)(H2,29,30,31)/t9-,13-,14-,17-/m1/s1
InChIKeyOPXFFSFITDZRNK-KRQFVHPKSA-N
MW519.79 g/mol
LogP-0.41
Rot. Bonds7

About [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate

[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate (PubChem CID 118202242) has the molecular formula C17H19ClN5O10P and a molecular weight of 519.79 g/mol. Its IUPAC name is [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate
PubChem CID118202242
Molecular FormulaC17H19ClN5O10P
Molecular Weight519.79 g/mol
Exact Mass519.06
IUPAC Name[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cc(Cl)c(O)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C17H19ClN5O10P/c18-7-1-8(33-34(29,30)31)12(26)6(11(7)25)2-19-15-10-16(21-4-20-15)23(5-22-10)17-14(28)13(27)9(3-24)32-17/h1,4-5,9,13-14,17,24-28H,2-3H2,(H,19,20,21)(H2,29,30,31)/t9-,13-,14-,17-/m1/s1
InChIKeyOPXFFSFITDZRNK-KRQFVHPKSA-N
XLogP-0.41
TPSA232.77 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 5-0.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,4-dichloro-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate
CID 118202246
[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate
CID 118202284
[2-bromo-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate
CID 118202302
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-3,6-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753993
[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-5-fluorophenyl] dihydrogen phosphate
CID 118202250
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754543
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754186
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399418
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 87135818
(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754968

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate?
The IUPAC name of [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate (CID 118202242) is [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate?
The canonical SMILES for [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate is O=P(O)(O)Oc1cc(Cl)c(O)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O.
What is the InChIKey of [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate?
The InChIKey is OPXFFSFITDZRNK-KRQFVHPKSA-N. The full InChI is InChI=1S/C17H19ClN5O10P/c18-7-1-8(33-34(29,30)31)12(26)6(11(7)25)2-19-15-10-16(21-4-20-15)23(5-22-10)17-14(28)13(27)9(3-24)32-17/h1,4-5,9,13-14,17,24-28H,2-3H2,(H,19,20,21)(H2,29,30,31)/t9-,13-,14-,17-/m1/s1.
What are the key properties of [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate?
[5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate has a molecular weight of 519.79 g/mol, XLogP of -0.41, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-2,4-dihydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 118202242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).