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

C17H19BrN5O8P — CID 118202302

IUPAC[2-bromo-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(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Br
InChIInChI=1S/C17H19BrN5O8P/c18-9-2-1-8(3-10(9)31-32(27,28)29)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(26)13(25)11(5-24)30-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2,(H,19,20,21)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyYCKVMSZNEQWDNB-LSCFUAHRSA-N
MW532.24 g/mol
LogP0.28
Rot. Bonds7

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

[2-bromo-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate (PubChem CID 118202302) has the molecular formula C17H19BrN5O8P and a molecular weight of 532.24 g/mol. Its IUPAC name is [2-bromo-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[2-bromo-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate
PubChem CID118202302
Molecular FormulaC17H19BrN5O8P
Molecular Weight532.24 g/mol
Exact Mass531.02
IUPAC Name[2-bromo-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(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Br
InChIInChI=1S/C17H19BrN5O8P/c18-9-2-1-8(3-10(9)31-32(27,28)29)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(26)13(25)11(5-24)30-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2,(H,19,20,21)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyYCKVMSZNEQWDNB-LSCFUAHRSA-N
XLogP0.28
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.24
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-bromo-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

(3R,4S,5R)-2-[6-[(3-bromo-4-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66755001
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[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
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
[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
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
[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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-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 [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) is [2-bromo-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 [2-bromo-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 [2-bromo-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(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Br.
What is the InChIKey of [2-bromo-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 YCKVMSZNEQWDNB-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19BrN5O8P/c18-9-2-1-8(3-10(9)31-32(27,28)29)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(26)13(25)11(5-24)30-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2,(H,19,20,21)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [2-bromo-5-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]phenyl] dihydrogen phosphate?
[2-bromo-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 532.24 g/mol, XLogP of 0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-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 118202302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).