(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol

C17H16BrN5O4 — CID 154012831

IUPAC(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
SMILESOCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(Br)cc4)ncnc32)O1
InChIInChI=1S/C17H16BrN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,14,17,24-26H,5-6H2,(H,19,20,21)/t14?,17-/m1/s1
InChIKeyHJNSIRMVBDKDED-FBMWCMRBSA-N
MW434.25 g/mol
LogP1.85
Rot. Bonds5

About (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol

(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol (PubChem CID 154012831) has the molecular formula C17H16BrN5O4 and a molecular weight of 434.25 g/mol. Its IUPAC name is (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol.

Molecular Properties

Compound Name(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
PubChem CID154012831
Molecular FormulaC17H16BrN5O4
Molecular Weight434.25 g/mol
Exact Mass433.04
IUPAC Name(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
SMILESOCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(Br)cc4)ncnc32)O1
InChIInChI=1S/C17H16BrN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,14,17,24-26H,5-6H2,(H,19,20,21)/t14?,17-/m1/s1
InChIKeyHJNSIRMVBDKDED-FBMWCMRBSA-N
XLogP1.85
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol with MolForge

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Related Compounds

2-[[(2R)-3,4-dihydroxy-2-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]-2,3-dihydrofuran-5-yl]methylcarbamoylamino]acetic acid
CID 142407538
(2R)-5-(hydroxymethyl)-2-[6-(methylideneamino)purin-9-yl]-2,3-dihydrofuran-3,4-diol
CID 163546638
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(3R,4S,5R)-2-[6-[(3-bromo-4-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66755001
(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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206
(3R,4S,5R)-2-[6-[(5-bromo-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754865
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(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-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol?
The IUPAC name of (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol (CID 154012831) is (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol.
What is the SMILES notation for (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol?
The canonical SMILES for (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol is OCC1=C(O)C(O)[C@H](n2cnc3c(NCc4ccc(Br)cc4)ncnc32)O1.
What is the InChIKey of (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol?
The InChIKey is HJNSIRMVBDKDED-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H16BrN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,14,17,24-26H,5-6H2,(H,19,20,21)/t14?,17-/m1/s1.
What are the key properties of (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol?
(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol has a molecular weight of 434.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol is sourced from PubChem (CID 154012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).