[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

C17H18Cl2N5O8P — CID 118202246

IUPAC[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
SMILESO=P(O)(O)Oc1cc(Cl)c(Cl)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H18Cl2N5O8P/c18-9-2-8(32-33(28,29)30)1-7(11(9)19)3-20-15-12-16(22-5-21-15)24(6-23-12)17-14(27)13(26)10(4-25)31-17/h1-2,5-6,10,13-14,17,25-27H,3-4H2,(H,20,21,22)(H2,28,29,30)/t10-,13-,14-,17-/m1/s1
InChIKeyKPEVSFCPVVSNPF-IWCJZZDYSA-N
MW522.24 g/mol
LogP0.83
Rot. Bonds7

About [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

[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 (PubChem CID 118202246) has the molecular formula C17H18Cl2N5O8P and a molecular weight of 522.24 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118202246
Molecular FormulaC17H18Cl2N5O8P
Molecular Weight522.24 g/mol
Exact Mass521.03
IUPAC Name[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
SMILESO=P(O)(O)Oc1cc(Cl)c(Cl)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C17H18Cl2N5O8P/c18-9-2-8(32-33(28,29)30)1-7(11(9)19)3-20-15-12-16(22-5-21-15)24(6-23-12)17-14(27)13(26)10(4-25)31-17/h1-2,5-6,10,13-14,17,25-27H,3-4H2,(H,20,21,22)(H2,28,29,30)/t10-,13-,14-,17-/m1/s1
InChIKeyKPEVSFCPVVSNPF-IWCJZZDYSA-N
XLogP0.83
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.24
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[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,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
(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
[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577546
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=P(O)(O)Oc1cc(Cl)c(Cl)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [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?
The InChIKey is KPEVSFCPVVSNPF-IWCJZZDYSA-N. The full InChI is InChI=1S/C17H18Cl2N5O8P/c18-9-2-8(32-33(28,29)30)1-7(11(9)19)3-20-15-12-16(22-5-21-15)24(6-23-12)17-14(27)13(26)10(4-25)31-17/h1-2,5-6,10,13-14,17,25-27H,3-4H2,(H,20,21,22)(H2,28,29,30)/t10-,13-,14-,17-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 522.24 g/mol, XLogP of 0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118202246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).